Roothaan-Hartree-Fock atomic wave functions Slater basis-set expansions for Z = 55–92

Roothaan-Hartree-Fock atomic wave functions Slater basis-set expansions for Z = 55–92

ATOMIC DATA AND NUCLEAR DATA TABLES 26, 197-381 (1981) ROOTHAAN-HARTREE-FOCK SLATER BASIS-SET ATOMIC EXPANSIONS WAVE FUNCTIONS FOR 2 = 55-92 ...
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ATOMIC

DATA AND NUCLEAR

DATA TABLES

26, 197-381 (1981)

ROOTHAAN-HARTREE-FOCK SLATER

BASIS-SET

ATOMIC EXPANSIONS

WAVE

FUNCTIONS

FOR 2 = 55-92

A. D. MCLEAN IBM Research Laboratory San Jose, California 95193 AND

R. S. MCLEAN Molecular Research Institute 701 Welsh Road Palo Alto, California 94304

Basis-set expansions of approximate Hartree-Fock orbitals are given for atoms and ions for 2 = 55-92. Expansions in Slater-type functions of double-zeta- and triple-zeta-valence dimensions are computed from the formalism of Roothaan and Bagus. Radial expectation values (r”), n from -3 to 2, for each orbital are given. Comparisons of expansion wave functions with numerical Hat-tree-Fock and numerical Dirac-Fock results for mercury are presented.

0092-640X/81/030197-185$02.00/0 Copyright 8 1981 by Academic Press, Inc. All rights of reproduction in any form reserved.

197

Atomic

Data and Nuclear

Data Tables,

Vol. 28. Nos. 3/4. May/July

1Wl

A. D. MCLEAN

and R. S. MCLEAN

Roothalan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

CONTENTS

INTRODUCTION ........................................... Definitions .............................................. Computational Details ................................... Accuracy ...............................................

199 199 201 202

EXPLANATION

207

TABLES.

OF TABLES

...............................

Basis-Set Expansions Z Element and Conf@uration 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78

Ba+ 6s1(?!Q, Ba 6s*(l,S) ......................... Cs+ (‘S), Cs 6~l(~S) ............................ La Sd’(*D), La 4f’(zF) ......................... Ce 4f2(3H), Ce 5d14f1(3JY). ..................... Pr 4f3(4Z), Pr 5d14f2(4J) ........................ Nd 4f4(50, Nd 5d’4f3(%) ...................... Pm 4f5(%), Pm 5d14f4(6K) ..................... Sm 4f6(‘F), Sm 5&4f5(‘.J). ..................... Eu 4f7(*.9), Eu 5d14f6(*H) ...................... Gd 5d14f7(sD), Gd 4f6(‘F). ..................... Tb 4fs(6H), Tb 5&4f6(sH). ..................... Dy 4f’O(“l), Dy 5d14fs(‘J) ...................... Ho 4f”(4Z), Ho 5d14d’0(6K). .................... Er 4f12(3H), Er 5&4f11(5K) ..................... Tm 4f ly2F), Tm 5d14f12(4J) .................... Yb 4f’q%), Yb Sd’4f 13(3H) .................... Lu+ 4f’4(‘S), Lu 5d1(2D) ....................... Hf+ 5d’(2D), Hf 5d2(3F) ........................ Ta+ 5d2(3F), Ta 5d3(4F). ........................ W+ 5d3(‘F), W 5d4(W) ......................... Re+ 5d4(5D), Re 5d5(6S) ........................

OS+ 5ds(6S), OS 5d6(5D) ........................ Ir+ 5de(5D), Ir 5d7(4F) .......................... Pt+ 5d7(4f’), Pt 5s25d10(‘S) Pt 6s’5de(3D1D), Pt 6s25d6(3F). .................. 79 Au+ 5s25d10(‘S), Au+ 6s15ds(3D) Au 6s15d’0(2S), Au 6s25ds(2D) Au 6s’6p’5d8(4FJ ..............................

209 213 217 221 225 229 233 237 241 245 249 253 257 261 265

269 273 277 281

285 289 293 297 301

311 321

80 81 82 83 84 85

Hg+ US’, Hg 6s2(‘S). ........................ Tl+ (‘S), Tl6~l(~P) ............................ Pb+ 6~‘(~f’), Pb ~P~(~I’, ‘D, ‘S) .................. Bi+ ~P~(~PP), Bi 6p3(‘S, 2D, “P) .................. PO+ OPT, PO ~P~(~I’, ‘D, ‘S) .................. At+ SP’(~P), At 6p”(‘P), At- (‘S) ................

326 330 336 342

86

Rn+ ~P~(~I’), Rn (‘S) ...........................

354

87 88 89 90 91 92

Fr+ (‘S), Fr 7s1(2S). ............................ Ra+ US’, Ra 7s2(lS) ......................... AC 6d’(2D), AC 5f1(2F) ......................... Th 6d’5f’(3H), Th 6d2(3F) ...................... Pa 5f3(4Z), Pa (6d15f2(4J) ........................ U Sf’(“l), U 6d’5f3(5K) ........................

358 362 366 370

198

Atomic

348

374 378

Data and Nuclear

Data Tables,

Vol. 26, No% 3/4. May/July

1961

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

INTRODUCTION

This compilation of approximate basis-set expansions of Hartree-Fock atomic orbitals for atoms with atomic number Z = 55-92 extends an earlier compilations of Clementi and Roetti’ (Z = l-54). Optimized basis sets for atomic-orbital expansions provide a necessary starting point for molecular calculations; this is the primary reason for generating the tables. The accuracy of these approximate basis-set expansions can be measured by comparison with numerical Hartree-Fock results which have been available for some time;2.3 detailed comparison is possible only for closed-shell configurations since the expansion wave functions minimize the energy of a specific L-S multiplet while the numerical wave functions minimize a weighted average of all multiplets arising from the electron configuration. The present tables, covering the heavy elements of the periodic table, do not take into account relativistic effects which are known to be important. However, nonrelativistic atomic and molecular calculations are needed to establish reference points from which the magnitude of relativistic efforts can be measured. It was our hope that these optimized nonrelativistic basis sets would also be a good starting point for relativistic calculations, but, for the heavy elements, this may not be the case. Exploratory calculations of Lee and McLean4 by means of an expansion program for closed-shell Dirac-Fock wave functions indicate a strong dependence of optimum innershell basis functions on the velocity of light, even for the large component of the relativistic spinors.

Dehitions

We tabulate single-configuration self-consistentfield (SCF) wave functions of the nonrelativistic Hamiltonian

which are eigenfunctions of the square of the total orbital-angular-momentum operator, Lz, and the square of the total spin-angular-momentum operator, S2. For all atoms we have computed the lowest L-S states from the expected lowest electronic configuration; for some atoms we have calculated excited states of a configuration, and for others the lowest state of a second configuration. Positive-ion wave functions are computed for all configurations except those with open f-shells. Using the method of Roothaan and Bagus,” we determine SCF atomic orbitals, +w\ru(,defined by 9Wi

=

C P

h&W

YAP(&

4)

=

fhiW

YAP(~,

d)

(2)

with R,(r)

= [(2~)2n+‘l(2n)!]1~2rn~1e-tr

= NF1e-@.

(3)

The radial dependence of the orbitals is an expansion in the radial Slater-type basis functions R@(r), whose indices are A, running over s, p, d,f, . . . symmetries, and p counting serially over basis-set members for a given symmetry. The radial expansion is independent of p; all electrons with a given A, i have the same radial dependence. The expansion coefficients of the ith orbital, cAfp, for the occupied orbitals, make up the wave-function tabulations of this report. The orbital angular dependence Yhfi(O, 4) is a normalized spherical harmonic. The radial basis functions RAP(r) are characterized by two parameters, n and 5, in addition to the symmetry index. Thus, in the tabulations, an entry 2s 15.6, labeling a row of the orbital expansion coefficient tables refers to a radial basis function with n = 2, A = 0, 5 = 15.6. The choice of n in the basis sets used here is a traditional one in which the n-values of the basis functions correspond to the principal quantum number of the orbital in which they are the dominant components. Alternative choices have never been demonstrated to have any real superiority. Inclusion of at least one function with n = A + 1 for each symmetry is important to satisfy approximately the orbital cusp condition

The most widely used analytic expansions are “double-zeta” (DZ), where two functions, each one containing an exponent to be optimized, are included in the basis set for each occupied atomic orbital. A set containing one extra basis function of each symmetry to improve the description of the outermost orbitals, and to add flexibility to the valence-shell basis in molecular calculations, is referred to as a “triplezeta-valence” (TZV) basis set. For Z = 55-92, TZV basis sets give total energies within a tenth of an atomic unit of the complete basis (Hartree-Fock) limit. For each of the atomic states presented in these tables we give both DZ and TZV orbital expansions. In a single case, that of Hg(‘S), we give TZV + 4forbital expansions, where one 4f-function is added to the TZV basis to improve the description of thef-electrons and to see if this basis can duplicate .numerical Hartree-Fock (NHF) results. This is indeed the case and, in fact, demonstrates the possibility of exceeding the available accuracy of NHF results.

199

Atomic

Data and Nuclear

Data Tables,

Vol. 26, Nos. W4, May/July

1961

A. D. MCLEAN

and It. S. MCLEAN

-2 1a.fu =h+l.’ -cfAL ar1To

Rootham-Hartree-Fock

Atomic Wave FJunctions, Z = 55-92

(4)

where fkt is defined in Eq. (2), and 2 is the nuclear charge. Carrying out the partial differentiation of Eq. (4) yields In Eq. (8), NA and N, are the number of electrons in open shells A and p, respectively; JicLv and Kw,, are the vector coupling coefficients required as program input, and A*,, are defined by A-I-C (9) letup&) = C (2~ + WLJ’vtx). V-IA-i4 P,(x) is the Legendre function

Inspection of Eq. (5) shows that use of a single basis function with II = A + 1 and exponent Z/(X + l), and no basis functions with n = A + 2, will give an orbital for which the cusp condition is exactly satisfied. This choice has been used in earlier tabulations;l but, for a basis set of a given size it is not quite as good as the traditional choice for total energies and other expectation values, even though the traditional choice gives orbitals which have rather large errors in the cusp. One other factor that goes into the choice of n is making a selection which minimizes problems of linear dependence in a basis set which is becoming saturated (nearing completeness). Experience has shown that the use of different powers of r in the radial functions, as in the traditional choice, is effective in this regard. For configurations with open f-shells we need previously untabulated vector coupling coefficients used in the Roothaan-Bagus formalism for describing open-shell energy contributions to an L-S state of an electronic configuration. These were generated from Slater coefficientsf,(A, cl) and g,(A, CL)obtained from an energy-expression program of SasakP contained in the ALCHEMY programs. The Slater coefficients detine the open-shell two-electron energy contribution in configurations with a maximum of one open shell per symmetry species as E = C 1: fYt& P)FA Aebbv-0

PA(X) = $ $ . Explicitly, A

A+&

A- Aicl-l-vA A-w+vA A-w-v

*” = (A + /.L+ v + l)A*+,+,

with P!

A, =

(p/2)!(p/2)! * The summation index v of Eqs. (6), (8), and (9) steps by 2. Malii and Olive? have shown that, after setting J AAV= 0, J AM- - 0, J WV = -fY(A, CL)INdJ,,

(11) y f 0,

(12)

ho = Lo - ~!NA, Km = Auv + 4f,(A, /dlNO,, v + 0,

(13) (14)

K WV ---bJ

(15)

and

~1

+ p;w,, g,@, /-WA

(x2 - 1)‘.

+ %(A,

CL)INJ’p,

A + ~1.

We have used the above relations with the Slater coefficients from Sasaki’s program to generate vector coupling coefficients for thef-electrons inf” and the interaction of d- and&electrons in d’f” for the highspin, high-orbital-angular-momentum states of configurations with these open shells. They are given in Tables I and II. Orbital expectation values of powers of r are

141 (6)

with the Slater integrals F,(A, p) and G,(A, p)

(4~ IrO14~) = C CA~~~~~R!$A~,

(16)

P.Q

= f~trlIf~trlIf~tr~lf,tr~)tr~~r~+:+l)rfrtdrtdrs (7) I andfA(r) the radial dependence of the open-shell orbital of symmetry A. This same energy, Eq. (6), in the RoothaanBagus formalism5 is

where Rlpd.&, =

O”drr”+zRb( r)R kQ(r) I0

= NN’(n (5

200

Atomic

Data and Nuclear

+ n’ + a)! +

~r)n+7l’+u+l

Data Tables,

*

Vol. 26, Nos. ~3’4. May/July

(17)

1981

A. D. MCLEAN

TABLE

and R. S. MCLEAN

Roothaau-Hartree-Fock

Atomic Wave Functions, Z = 55-92

I. Vector Coupling Coefficients for High-Spin, High-Angular-Momentum States off” Configurationsa

K330

KFFO f’(2F) f2(3H) f3(41) f4(%) f5(‘jH) +6(‘F) f’(%) f”(‘F)

f9t6H) fqq f”(41) f’2(3H) f ‘3(2F)

-1.8571428571 -0.8571428571 -0.5238095237 -0.3571428571 -0.2571428571 -0.1904761905 -0.1428571429 -0.1071428571 -0.0793650793 -0.0571428571 -0.0389610390 -0.0238095238 -0.0109890110

K332

K334

ICFFZ

K336

KFF4

0.038095238 1 -0.0730158730 -0.0902998236 -0.0674603 175 -0.0436825397 -0.0359788360 -0.0380952381 -0.0202380952 -0.0134822653 -0.0107936508 -0.0067165158 -0.0020282187 0.0902254156

IiFF6

0.0259740260 -0.0208579299 -0.0315711225 -0.0291223928 -0.0251554506 -0.02453 10245 -0.0259740260 -0.0137987013 -0.0077640280 -0.0046595828 -0.0023482653 -0.0005793870 0.0001536925

The upper cohunn headings are KAp,, Eq. (81, the lower are their identification tabulations.

In Eq. (17) the unprimed normalization constant N (Eq. (3)) and radial parameters n and 5 come from RAP,; the corresponding primed quantities come from R,,. Rf&, becomes infinite when (a + 2) < 0; thus, KS:,, is infinite, and there are no tabulations of ($J1r+ 14) for s-orbitals . The orbital expectation values ( +ti(r 1ra 14&i) are independent of p and contain no dependence on A other than that in the radial expansion coefficients. Calculation of electronic interactions with nuclear electronic quadrupoles and magnetic hyperfrne effects requires expectation values of operators (3 co& - 1)/2r3 and sin2f3/r3;there is a contribution to the orbital expectation values due to the angular integration which introduces a factor dependent on both the A and p values of the orbital. The results for these operators are 3 co&J d> ANi ( I 23

1 I

(18)

2(A2 + A - 1 + p2) = (2A - 1)(2A + 3)
(19)

iu the wavefuuction

Computational

Details

The computer program used to generate the tables is an outgrowth of that used -by Clementi and Roetti’ with changes and extensions made by several workers. The version modified by one of us (A.D.M.) to provide radial expectation values and to handle open f-shells was provided by Dr. W. Ermler. The earliest version of the program was written in the IBM San Jose Research Laboratory by Roos, Salez, Veillard, and Clementi.s The program was thoroughly checked by comparing with test calculations by means of the totally independent IBM San Jose ALCHEMY molecular programs.9 The calculations were done over the last few years, first on an IBM 360/195 and later on an IBM 360/168 computer, at the IBM San Jose Research Laboratory. Earlier tabulations are updated and extended in the present compilation.10 The DZ basis sets, composed of two basis functions per occupied atomic orbital of each symmetry, are essentially complete in their ability to describe the inner-shell orbitals. In fact, the s-set gave considerable trouble during exponent optimizatian because of near linear dependence. From the point of view of energy, the biggest deficiency in the DZ basis is in the doublezeta representation of the 4f-shell where the motion of 14 electrons is described by only two functions. However, the 4fielectrons for 2 > 70 are not even valence electrons, and from the point of view of chemical application, augmenting the diffuse (low exponent) s-functions may be of greater importance in improving the basis set than adding to the 4f-set.

+ Awi )

= X(X + 1) - 3/.L* (2A _ 1)(2A + 3) Gh&-“b~&

0.0333000333 0.0315341224 0.0199575957 -0.0033426170 -0.0229265684 -0.0314500315 -0.0333000333 -0.0176906427 -0.0070761014 -0.0005348 187 -0.0014844493 -0.0008759479 _ 0.0001970416

and (hil~lb)

201

Atomic

Data and Nuclear

Data Tables.

Vol. 26. Nos. 3/4. May/July

1061

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLE II. Vector Coupling Coefficients for the d-f Interaction in the High-Spin, High-Orbital-Angular-Momentum States of dlf” Configuration9

‘322 JDF2 -0.0952380952 -0.0476190476 -0.0126984127 0.0095238095 0.0190476191 0.0158730159 0. -0.0119047619 -0.0105820106 -0.0038095238 0.0034632035 0.0079365079 0.0073260073

‘324

K323

KDFl

KDF3

-0.0043290043 0.0028860029 0.0014430014 -0.0010822511 -0.0011544012 0.0007215007 0. -0.0005411255 0.0006413340 0.ooo4329004 -0.0003935458 -0.ooo481ooo5 0.0003330003

-0.7714285714 -0.4857142857 -0.3142857143 -0.2142857143 -0.1542857143 -0.1142857143 -0.0857142857 -0.0642857143 -0.0476190476 -0.0342857143 -0.0233766234 -0.0142857143 -0.0065934066

-0.0253968253 -0.0571428571 -0.0761904762 -0.0793650794 -0.0685714286 -0.0507936508 -0.0380952381 -0.0285714286 -0.0211640212 -0.0152380952 -0.0103896104 -0.0063492064 -0.0029304029

The uppercolumnheadingsan JXp,, the wavefunction

K321

JDF4

K+

K32S

KDFS 0.0419782238 0.0393545849 0.0341073068 0.0249245704 0.0102323309 -0.0118063755 -0.0432900433 -0.0324675325 -0.0240500240 -0.0173160173 -0.0118063754 -0.0072150072 -0.0033300033

of Eq. (8). The lower headings are their identification

in

tabulations.

Adding one low-exponent basis function in each symmetry, with reoptimization of exponents, generates the TZV basis which is of near Hartree-Fock quality; although it is still deficient (by -0.03 hartree in mercury) in reproducing the Hartree-Fock energy because of the description of the 4f-electrons. One more addition of a single 4f-basis function to generate a TZV + 4f basis set does not significantly change any of the computed properties, but it reduces the error in total energy by an order of magnitude in calculations on mercury. For each basis’set variational optimization of the basis function exponents, which seeks a point in the space of the exponents at which (IX/&,) = 0 for all p, was done. Optimization is done first as a sequence of quadratic fits to the total energy determined as a function of the exponents taken one at a time in some specified order. Denoting the exponent set at the start of a cycle by the vector C and at the conclusion by 4 + A(, a series of calculations is performed at points [ + mA( to minimize the energy with respect to a scalar multiplying factor m to give a starting point for the next cycle of optimizations. The latter phase of exponent optimization is effective in speeding convergence and shaking the cyclic optimization out of undesirable local minima. For basis sets of the size used in this study, there are multiple minima of the energy in the space of the exponents which offer essentially equivalent descriptions of the electronic structure. In generating some of the TZV basis sets, we had to strike a balance between obtaining a minimum energy and keeping a triple-zeta description of the

outermost shells. In a few cases, energy minimization optimizes an outer-shell basis into an inner one because the improved description of the inner shell gains more energy than an improved description of the outer shell. In these cases we constrained the optimization to prevent this exponent drift; the flexibility of the triplezeta outer-shell description is required for any subsequent molecular calculation. We emphasize that for most cases this constraint is not necessary; for heavy atoms, the accumulation of double-zeta functions for several shells gives a near-complete description of the inner shells. Thus, we have no trouble with s- and p-electrons, only sometimes with d andf. Accuracy For a given DZ basis, with a specific choice of n-values (Eq. (3)), there must be a best possible energy, but this is difficult to find because of multiple energy minima in the space of the exponents. However, experience has shown that these minima are essentially equivalent in their description of the electronic structure so that their existence does not pose a serious problem. More limited experience indicates that the traditional choice of n-values, discussed earlier, is as effective as any other choice. We estimate that our DZ energies are within l-2 millihartrees of the best possible DZ energy, that orbital energies are converged to two decimal places, and that radial expectation values are converged to four significant figures possibly decreasing to three for the outermost orbitals. Any error in these DZ properties is at least an order 202

Atomic

Data and Nuclear

Data Tables.

Vol. 26, Nos. 314, May/July

1981

Roothaan-Hartree-Fock

A. D. MCLEAN and R. S. MCLEAN

Atomic Wave Functions, 2 = 55-92

TABLE III. Properties of Ground-State Hg from Basis-Set Expansions and Numerical Hartree - Fock and Dirac- Fock Calculations

Wavefunction TZV+4F

property DZ” Energy Orbital Energies

-18408.48705 IS 2s 3s 4s

TZV8 -18408.96673

- 18408.98443

NH@

NDP

-18409.99

-19623.5

-2778.64479 -470.69099 -113.06366 -25.5 1975 -4.15797 -0.25711

-2778.67614 -470.73162 -113.13264 -25.56998 -4.18086 -0.26103

-2778.67858 -470.73495 -113.13642 -25.57302 -4.18161 -0.26082

-2778.639 -470.7341 -113.1363 -25.5733 -4.1820 -0.2610

-3074.235 -550.25 12 -133.1131 -30.64834 -5.10306 -0.32804

-452.13873

-452.17678

-452.17988

-452.1794

3P 3P’ 4p 4P’ sp. 5P

-104.26851

-104.33648

-104.34034

-104.3405

-21.64625

-21.69553

-21.69852

-21.6989

-2.82970

-2.84977

-2.85048

-2.8508

-455.1564 -526.8528 - 106.5450 -122.6384 -22.18857 -26.12401 -2.84195 -3.53789

3d 3d’ 4d 4d’ 5d 5d*

-88.07614

-88.14103

-88.14509

-88.1452

-14.55962

-14.60644

-14.60930

-14.6096

-0.69991

-0.71329

-0.71388

-0.7142

-4.93020

-5.00825

-5.01189

-5.0124

0.01892 0.0796 1 0.2004 1 0.43940 1.01211 3.32383

0.01892 0.07962 0.20041 0.43929 1.01026 3.32865

0.01892 0.07962 0.20041 0.43929 1.01020 3.32803

0.01892 0.07961 0.2004 1 0.43929 1.01019 3.32842

0.01659 0.06922 0.17979 0.39904 0.91518 2.84340

0.06734

0.06734

0.06734

0.06734

0.19109

0.19110

0.19109

0.19109

0.44345

0.44333

0.44332

0.44332

1.09750

1.09547

1.09538

1.09540

0.06563 0.05700 0.18612 0.17040 0.43398 0.40156 1.07915 0.98713

0.16701

0.16702

0.16701

0.16701

0.45050

0.45036

0.45034

0.45034

1.43014

1.43295

1.43226

1.43268

0.46380

0.46877

0.46923

0.4692 1

5S

66 2Pd

2P’

4f

4f’

IS

2s 3s 4s 5s 6s 2P 2P’ 3P. 3P 4P. 4P 5P 5d 3d 3d’ 4d 4d’ 5d 5d* 41 41’

203

Atomic

Data and Nuclear

Data Tables,

-86.02006 -89.43668 -14.05255 -14.79671 -0.57465 -0.65007 4.31166 -4.47286

0.16704 0.16225 0.45248 0.44158 1.49875 1.43117 0.48315 0.47672

Vol. 26, Nos. 3/4, May/July

198

A. D. MCLEAN

aod R. S. MCLEAN

Rootbaau-Hartree-F

TABLE

Atomic Wave Functions. 2 = 55-92

III-Continued

Wavefunction

c?>

DZ’

TZV

0.00048

1.14731 12.68716

O.OOQ48 0.00743 0.04577 0.21719 1.14300 12.80227

0.00048 0.00743 0.04577 0.21719 1.14288 12.79066

0.00048 0.00743 0.04577 0.21719 1.14285 12.79939

0.00038 o.oos74 0.03712 0.17977 0.93961 9.35291

2Q. 2Q

0.00549

osKM49

0.00549

0.00549

3Q.

0.04222

0.04222

0.04222

0.04221

0.22294

0.22282

0.22281

0.22281

1.35944

1.35528

1.3s500

1.35516

0.00525 0.00406 0.04024 0.03391 0.21406 0.18350 1.31850 1.10187

0.03256

0.03256

0.03256

0.03256

0.23379

0.23366

0.23364

0.23364

2.38098

2.41020

2.40674

2.40982

0.25324

0.26235

0.26341

0.26337

79.44732 18.73219 7.28395

18.73184

1s 2s 3s 4a 51

6~

3Q 4Q 4Q' SQ SQ' 3d 3d' 3 Sd

0.00743 0.04577 0.21730

Tzv+4r

N&J

NDF

5d’ 4f

4f’ Cl/r>

1

0.28069 0.27330

0.37552

7.28395 3.19305 1.30247 0.37606

79.44732 18.73182 7.28398 3.19312 1.30257 0.37604

79.4479 18.7319 7.2840 3.1931 1.3026 0.3761

97.49815 24.02617 8.82984 3.72018 1.48774 0.45063

18.73868

18.73843

18.73841

18.7385

7.22569

7.22562

7.22566

7.2258

3.10166

3.10272

3.10278

3.1027

SQ,

1.18985

1.19278

1.19287

1.1929

19.40109 23.93842 7.55016 8.72808 3.21899 3.60824 1.22333 1.36420

3d

7.14395

7.14351

7.14353

7.1436

2.91818

2.91950

2.91962

2.9196

0.90773

0.91011

0.91040

0.9103

2.59062

2.58400

2.58344

2.5835

ii 3s 4s 5s 6s

2Q. 2Q 3Q 3Q= 4Q 49.

3.19211 1.29968

79.4473

0.03264 0.03092 0.23636 0.22S32 2.66446 2.41921

SQ

3d' 4d 4d* Sd

5d’

204

Atomic

Data and Nuclear

Data Tables.

7.16217 7.42922 2.92077 3.01389 0.87710 0.92012 2.52127 2.55711

Vol. 26. Nos. 314, May/July

1981

Roothaan-Hartrec-Fock

A. D. MCLEAN aud R. S. MCLEAN

TABLE

ROpeflY



DZs Is 2s 3s 4s 5s 6s

12651.2180 1418.3996 324.1374 82.1069 15.5064 1.1063

zp. 2P 3P 3P’ 4P 4P. SP.

Atomic Wave Functions, Z = 55-92

III-Continued

Wwefunction Tzv+4p

TZV

NH@

12641.2277 1418.3607 324.1339 82.1524 15.5883 1.1099

12651.3261 1418.3251 324.1524 82.1578 15.5916 1.1095

12652.40 1418.381 324.1371 82.1670 15.5936 1.1098

472.9677

472.9580

472.9578

472.9835

108.4082

108.4096

108.4115

108.43S4

27.3267

27.3461

27.3469

27.3423

4.8475

4.8733

4.8739

4.8737

62.7178

62.7129

62.7137

62.7 169

14.8491

14.8611

14.8620

14.8623

1.8415

1.8563

1.8575

1.8573

8.2101

8.2189

8.2186

8.2196

5P 3d

3d* 4d 4d* 5d Sd’ 4f 4f* Cl/?>

2p 2P. 3P. 3P 4P 4P* 3P 3P’ 3d

3d’ 4d 4d* Sd Sd* 4f 4f.

NDFG 23710.10

3383.351 775.5946 196.2944 38.2294 3.3482 J 14.848 1063.752 122.8150 249.3 105 31.1S68 62.1760 5.5194 11.0770

63.2936 69.2457 15.0434 16.4777 1.7591 1.9998 7.8655 8.1064

18104.492

18104.292

18104.419

18110.78

21389.21

3970.238

3970.821

3971.006

3975.73

5021.11

941.902

942.805

942.813

942.46

1211.71

149.848

150.637

150.633

150.60

194.73

705.896

705.930

705.967

706.21

148.943

149.024

149.030

149.09

14.520

14.689

14.701

14.71

721.72 873.20 154.08 190.54 14.179 18.571

32.362

32.804

32.836

32.86

30.975 32.598

*Results from the present compilation. DZ denotes a double zeta expansion (Table 80-3). TZV improves the description of the outer shells by addin one more low exponent basis function of each symmetry type (Table 80-4). TZV+U adds one more 4f function to the TZV basis (Table 80-5). %umerlcai Hartree-Fock results. Ref. 2. Dirac-Fock results. R f. 11. > 0 relativistic spinors j= t +I/2 (no asterisk) and j=e-l/2 (asterisk) are determined.

205

Atomic

Data and Nuclear

Data Tables.

Vol. 26. Noa. 314, May/July

1081

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

of magnitude less than the changes resulting from increase of basis-set size from DZ to TZV. Our TZV energies and properties are estimated to be similarly close to the best possible TZV values in those cases where constraints are not imposed on exponent drift. All TZV calculations are much closer to the Hartree-Fock limit. The most important statement on accuracy comes from comparing our well-optimized DZ and TZV resuits with the complete-basis Hartree-Fock values; for I-&(‘S), this is done in Table III, which also shows the effect of adding one more f-function to the TZV basis. We believe that the convergence demonstrated in Table III will be typical for all our wave functions. The last column of Table III presents the Dirac-Fock results of Desclauxll to show the dramatic changes in structure that come from using a relativistic Hamiltonian. It is clear that relativistic calculations are absolutely necessary for heavy-atom systems. We believe it is important to understand how relativistic results differ from nonrelativistic both qualitatively and quantitatively as we move through the periodic table. We hope that this tabulation serves to stimulate activity in molecular applications.

References

1. E. Clementi and C. Roetti, ATOMIC DATA AND NUCLEAR DATA TABLES~~, 177(1974) 2. J. B. Mann, Jr., Los Alamos Scientific Laboratory Report LA 3690, Atomic Structure Calculations. I. Hartree-Fock Energy Results for the Elements Hydrogen to Lawrencium (1%7); and Report LA3691, Atomic Structure Calculations. II.

Atomic Wave Functions, Z = 55-92

Hartree -Fock Wavefunctions and Radial Expectation Values: Hydrogen to Lawrencium (1%8)

3. C. Froese Fischer, Atomic Data 4,301(1972), with corrections ~~ATOMICDATAANDNUCLEARDATA TABLES 12, 87 (1973) 4. Y. S. Lee and A. D. McLean, unpublished 5. C. C. J. Roothaan and P. S. Bagus, Methods in Computational Physics (Academic Press, New York, 1963), Vol. 2 6. F. Sasaki, Znt. J. Quantum Chem. 8, 605 (1974) 7. G. L. Malli and J. F. Olive, Vector Coupling Coeficients for Atomic Self-Consistent Field Calculations, Laboratory of Molecular Structure and

Spectra, Technical Report 1962-3, part 2, The University of Chicago, p. 258 8. B. Roos, C. Salez, A. Veillard, and E. Clementi, A General Program for Calculati&of Orbitals by the Expansion Method,

Atomic SCF

Technical Report RJS18, IBM Research Laboratory (1968) 9. The ALCHEMY programs are general SCF, MCSCF, and CI molecular programs written by the computational chemistry staff of the IBM San Jose Research Laboratory Analytical Atomic 10. A. D. McLean, Nonrelativistic SCF Wavefunctions and Radial Expectation Values, Z = 55, 56, 71-80, Technical Report

RJ2295, IBM Research Laboratory (1978); A. D. McLean, Nonrelativistic Analytical Atomic SCF Wavefunctions

and Radial

Expectation

Values,

Z = 81-88, Technical Report RJ22%, IBM Research Laboratory (1978) 11. J. P. Desclaux, ATOMIC DATA AND NUCLEAR DATA TABLES 12,311(1973)

Atomic

Data and Nuclear

Data Tables,

Vol. 28. Nos. 3/4, May/July

lW1

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

EXPLANATION Order

Atomic Wave Functions, Z = 55-92

OF TABLES

of Tables

Our results are presented in order of atomic number, and.for ease of reference our Table numbers contain the atomic number. Thus, all mercury (Z = 80) wave functions are in Tables 80-n with n counting through the different wave functions. Positive-ion wave functions are given before neutral-atom wave functions, and in the case of the single negative ion included in the tables, that of astatine, the negative-ion wave functions follow the neutral. When, for a given atom or ion, two electronic configurations are calculated, wave functions for the configuration with the lower HartreeFock energy are given first. When, for a given atom or ion, two multiplets of an electronic configuration are calculated, wave functions for the one with the lowest Hartree-Fock energy are given first. When, for a given electronic state, more than one basis set is used, wave functions are given in order of increasing size of basis sets.

Thefirst block of each table gives the electronic configuration, basisset dimension, symmetry, and vector coupling coefficients for the designated multiplet and total energies. Example from Table 84-2 Polonium + Quartet S. TZ outer shellsa Nuclear Charge = 84.000000a No. of Electrons = 83 Symmetry

Species

SPDF

Number of basis function@ Number of closed shellsC Open shell occupationC

13 6 0

11 7 43 300

3 1

Vector Coupling Coefficientsd KPPQ = -0.33333333333 KPP2 = -0.13333333333 Total Energy -20676.21478479

Potential Energy -41352.34027992

Kinetic Energy 20676.12549513

Virial Theoreme -2.OOOOO

” PO+(a) b Basis-set size c Configuration ---6s’~--5ps 6p5---5d1°4f I4 d Open-shell vector coupling coefficients, notation of text and Refs. 5 and 7. See Eqs. (13h (14) c Potential energy/kinetic energy. Fully optimized wave functions have a value of -2. All energies are in hartrees

207

Atomic

Data and Nuclear

Data Tables.

Vol. 26, Nos. 3i4, Mny/July

IS3

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, 2 = 55-92

The following blocks, one for each symmetry, give orbital expectation values and expansion coefficients. Example from Table 84-2 for d-Symmetry

D Basis, Orbitals, and Expectation Values 3D 4D 5D ORB ENERGY - 103.164692 - 19.263453 -2.056633 0.157308 0.415821 1.148880 W (R**2) 0.028861 0.198860 1.509722 7.576652 3.160904 1.129148 (l/R) (l/R**2) 70.469014 17.341168 2.851790 (l/R**3) 839.315141 185.392353 25.290088 3D 33.824030 -0.149928 0.071528 -0.025944 3D 21.571628 -0.834702 0.480393 -0.18483 1 4D 14.379864 -0.065815 -0.454602 0.219674 4D 9.987310 0.015286 -0.690272 0.291961 5D 6.658163 -0.004267 -0.031703 -0.496864 5D 4.335265 0.002143 0.003854 -0.565212 5D 2.796994 ,o.q00672 -0.000752 -0.120579 -nh Orbital d434 $444 4&O exponents expansion expansion expansion coefficients coefficients coefficients P The 3d atomic orbital expanded in five Slater-type d-functions of an optimized TZV basis is $(3d) = -0.149928 3d(33.82403) - 0.834702 3d(21.571628) - 0.065815 4dt14.379864) + 0.015286 4d(9.987310) - 0.004267 5d(6.658163) + 0.002143 5d(4.335265) - 0.000672 5d(2.7%994). The basis functions nh(<), 3d(33.82403), etc., have the radial dependence N,+z+ defined in Eq. (3). The orbital energy for #(3d) is - 103.164692hartrees. (P) Expectation values of P are in atomic units (1 a.u. = a0 = 0.52917706(44) x 1Oe8cm).

Atomic

Data and Nuclear

Data Tables.

Vol. 28, Noa. 314. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, 2 = 55-9’2

TABLES. Basis-Set Expansions See page 207 for Explanatiom

TABLE

CESIUH+ SINGLET

55-1

S. DOUBLE ZETA

SYMETRY SPECIES NUMBER OF 8ASIi FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 55.000000 NO.OF ELECTRONS= 54 POTENTIAL

TOTAL ENERGY -7553.79326541 S BASIS,ORBITALS

of Tables

ENERGY

-15107.59073552

AND EXPECTATION

VIRIAL

KINETIC ENERGY 7553.79747012

S

16 5 0

THEOREM

-1.99999944

VALUES 5s

ORB.ENERGY

4*‘2>



WR**2>

1s 56.214333 1s 37.443464 25 25 3s 35 4s 4s 5s 55

27.469696 23.892906 17.824286 12.650645 7.410618 5.354037 3.682564 2.380983

P BASIS,ORBITALS ORB-ENERGY

2P 2P 3P 3P 4P 4P 5P 5P

-198.3::916 0.118528

0.016498 12.554951 639.479676

54.467955 5951.507215 0.883327 0.137488 -0.083587 0.068424 -0.010114 0.003757

0.027728 0.522821 -0.190479 -0.045111 0.006257

-0.001110

-0.000889

0.000769 -0.000247 0.000083

0.000671 -0.000208 0.000065

-1.025549

AND EXPECTATION -186.4;;514 0.101038 0.012405 12.537866

-42.8;;036

0.311597 0.110752 4.633539

131.474997 -0.009544 -0.240116 -0.413387 1.183772 0.035803 -1.234641 -0.038263 0.013164 -0.002838 0.000886

-37.7::087 0.302188 0.105677 4.552154

-6.9:!806 0.751156 0.640202 1.804057

43.598526 1056.511894

207.627850

35.036432 23.652788 12.656603

-0.147758 -0.855518 -0.041696

-0 -030929 -0.501342

-0.009939 -0.235255

11.190568

0.029521 -0.001609

8.087281 5.586627 3.375538 2.063752

ORB.ENERGY

4**2>

20.224082

11.916855 7.095698 4.363055

0.000249 0.000028

-0.000019

-8.8::243 0.722858 0.588280

-1.405029 1.839354 3.803077

1.903178

0.699139 4.163199

28.707509

-0.001859 -0.115276

0.000070 0.043949 0.059267

-0.184764

0.547941 0.129759 -0.909514 8%::: -Oh01841 0.001686

-0.192782 -0.067586 0.379635 -0.467811 -0.095222 0.692039 0.454789

VALUES

212.623979 5492.825245

0 BASIS,ORBITALS

30 30 40 .~ 40

-1272.9::392 0.027624 0.001021

1.028509 0.077649 0.054868 -0.011665 0.002261

-0.000811

9.318696

0.331933 0.396269 -0.566910 -0.678084 -0.016204 0.001663

-0.8::427 2.101238 5.003304 0.608155 1.217415 23.327401 -0.003353 -0.079008 0.076693 0.192407 -0.273950 -0.227662 0.620727 0.515130

AND EXPECTATION VALUES 30 -28.400668 -3.5!:565 0.273065 0.830625 0.087829 0.798651 4.414773 1.578797 24.234040 4.471329 172.701623 27.021144 0.210358 0.805102 0.044554 -0.008603

-0.092609 -0.352543 0.601425 0.543499

209

Atomic

Data and Nuclear

Data Tables.

Vol. 28, Nos. 3l4. May/July

1%

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TABLE CESIUH+

SINGLET

55-2

S. TZ OUTER SHELLS

SYMETRY SPECIES NLMER OF BASIS FUNCTIONS= NLMBER Of CLOSE0 SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 55.000000 NO.OF ELECTRONS= 54 TOTAL ENERGY -7553.80499562 S BASIS,ORBITALS ORB.ENERGY


1s 56.298677 1s 37.532876 2s 25 3s 3s 4s 4s 5s 5s 5s

29.450168 24.023001

15.329424 13.222807 7.846238 6.325925 5.390462 3.510614 2.317725

P BASISJMIBITALS ORB.ENERGY





2P 3P 2P 3P 4P 4P 5P 5P 5P

35.064052 12.460038 23.644180

11.363909 8.055023 5.675050

-1272.9::530 0.027624

-198.3::901 0.118527

0.001021

0.016498 12.554996

54.467946

5951.576089

639.484056

x*x:

0.874953 0.148780 -0.060749 0.040442

-01082387 -1.138999 -0.072886

-0.018116 0.014554

0.043192 -0.008759 0.008395

-0.005320 0.005337 -0.001854 o.ooo451 -0.ooo114

-0.002721 O.OOO612 -0.ooo153

AND EXPECTATION VALUES 2P 3P -186.463713 -37.773144 0.101038 0.302191

0.012405 12.537856

0.105679

212.626712

4.552095 43.598463

5493.151682

1056.625896

-0.147612 -0.047124 -0.856118 0.034650 0.000205

-0.031349 -EE: -0:152W6 0.080903

-p;;;

4.429683 3.013474

-0.000462

-0:004545

1.947091

ORB.ENERGY

4*+2>
21.522235

12.632830 8.895374 6.074621

3.869931

O.WO129 AND EXPECTATION -28.4::014 0.273096 0.087~40 4.414530 24.238029

172.906535 0.150238 O.BO81a6 0.111672

-0.016985 0.003286

KINETIC ENERGY 7553.77531005

s

P

5 0

II

5

11 s 0

:

VIRIAL THEOREM -2.00000393

VALUES

-0.001259 0.006929

0 BASIS,ORBITALS

30 3D 40 40 40

POTENTIAL ENERGY -15107.58030567

AN0 EXPECTATION

of Tables

O.oollW

-42.8%40

0.311601 0.110754 4.633508

131.488796 -0.012803 -0.233294 -0.261357 1.007165 0.429678 -1.585022 -0.097898 0.060355 -0.014795

0.002606 -0.OW51B

-6.9:!592 0.751116 0.640140

1. a04207 9.320585 207.688074 -0.010056

-0.235179 0.373367 0.343241

-0.540043 -0.676002 -0.026997 -0.005921 0.000881

-a.e::192 0.722814 0.588208

-1.4::242

1.903340 28.718636

1.839138 3.802678 0.699256 4.166522

-0.004158 -0.110692

0.001588 0.041056

-0.131016 0.488799 0.514161 -1.288747 0.534592 0.616271 0.083577

0.002743 o.wo409

0.050566 -0.184643 -0.221603 0.532365 -0.242216 -0.349000 0.094489 0.696640 0.390023

-0.8~~542 2.101356 5.007273 0.608372 1.218889 23.341861 -0.002964 -0.079960

0.113769 0.142779 -0.226949 -0.290386 0.167061 0.622491 0.387567

VALUES -3.5ii586 0.831407 0.801415 1.578549 4.470902 27.007491 -0.062772 -0.366667 0.115514

0.701787 0.314634

210

Atomic

Dsta and Nuclear

Dnta Tables,

Vol. 26, Nos. W4. May/July

1881

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions.

Z = 55-92

i

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE CESIUM

S*l

DOUBLET

55-3

S. DOUBLE ZETA

SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 55.000000 NO.OF ELECTRONS= 55

1; 5 1

VECTOR COUPLING COEFFICIENTS KSSO- -1.00000000000 TOTAL ENERGY -7553.91633764 S BASIS,ORBITALS ORB.ENERGY

1S 1S 2S 2s 3S 3S 45 4s 55 55 6S 65

56.219117 37.566991 27.460490 23.778942 16.977234 12.653157 7.456744 5.377117 3.721135 2.423665 1.393434 0.823743

P BASIS,ORBITAI ORB.ENERGY



2P 2P 3P 3P 4P 4P 5P 5P

34.957172 23.628775 12.658736 10.663267 8.126391 5.572441 3.333120 2.018224

0 BASIS,ORBITALS ORB.ENERGY

30 30 4D 40

20.217897 11.914584 7.098909 4.364964

POTENTIAL ENERGY -15107.83816314

AND EXPECTATION

KINETIC ENERGY 7553.92182550

VIRIAL THEOREM -1.99999927

VALUES

-1272.7:;389 0.027624 0.001021 54.467993 5951.541646

-198.&03 0.118528 0.016498 12.554962 639.472269

-42.6;;380 0.311597 0.110752 4.633564 131.474643

-B.6i:OOO 0.722843 0.588260 1.903240 28.710936

5s -1.230085 1 .a39823 3.807318 0.699226 4.166382

-0.lE339 6.300282 44.784803 0.192032 0.238682

0.882875 0.137446 -0.078024 0.062782 -0.010446 0.004902 -0.001348 0.000950 -0.000344 0.000145 -0.000041 0.000017

0.026690 0.522125 -0.200644 -1.018928 -0.041950 0.009364 -0.001300 o.ooo943 -0.000323 0.000128 -0.000036 0.000014

-0.008941 -0.240028 -0.395433 1.170251 0.031975 -1.236215 -0.038588 0.013291 -0.003226 0.001242 -0.000317 0.000125

-0.002052 -0.114369 -0.190982 0.560476 0.141599 -0.933187 0.871850 0.369348 -0.003991 0.002800 -0.000525 0.000199

0.000292 0.043351 0.065389 -0.202195 -0.073340 0.391375 -0.458428 -0.111639 0.671821 0.475370 0.008327 -0.000950

-0.000285 -0.009399 -0.018142 0.049666 0.013953 -0.086381 0.101009 0.035248 -0.205988 -0.035690 0.502926 0.606831

-37.5:!234 0.302189 0.105677 4.552137 43.598242 1056.510069

-6.7&I 0.751193 0.640271 1.803983 9.317930 207.586391

-0.6:!043 2.110292 5.055120 0.606118 1.209562 23.162194

-0.031671 -0.501120 1.047268 0.060838 0.052265 -0.010359 0.001991 -0.000717

-0.010031 -0.235667 0.406723 0.338890 -0.588660 -0.675279 -0.015224 0.001638

-0.003420 -0.078771 0.109103 0.168978 -0.288261 -0.218935 0.651059 0.492544

.S AND EXPECTAl 'ION -186.3:!565 0.101038 0.012405 12.537857 212.623097 5492.721056 -0.150091 -0.853625 -0.033073 0.021827 -0.002179 0.000356 O.OOOOO6 -0.000011 AND EXPECTATION

VALUES

VALUES

-28.2E792 0.273067 0.087830 4.414748 24.233799 172.698631

-3.3:!063 0.830659 0.798702 1.578720 4.470891 27.017221

0.210669 0.804856 0.044422 -0.008535

-0.092709 -0.352520 0.600560 0.544446

211

Atomic

Data and Nuclear

Data Tables.

Vol. 28, Nos. W4. May/July

198

A. D. MCLEAN

and R. S. MCLEAN

Roothan-Hartret-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TABLE

55-4

S*l DOUBLET S. TZ OUTER SHELLS

CESIUN

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 55.ODOOOO NO.OF ELECTRONS= 55 VECTOR COUPLIN6

of Tables

D 1: 5

!

1

t

z 0

COEFFICIENTS

Ksso= -1 .ooOOOOOOOO0 TOTAL ENERGY

POTENTIAL ENERGY -15107.83717002

-7553.92861872 S BASIS,ORBITALS

AND EXPECTATION

KINETIC ENERGY 7553.90855131

VIRIAL THEOREM -2.00000266

VALUES 5s

ORB.ENERGY

1s 56.231412 1s 37.677605 25 2s

27.973164 23.863798

35

16.001179

35 45 45 5s 5s 65 6s 6s

12.807302 7.762725 5.858331

3.958971 2.658013

1.914259 1.179036 0.755359

P BASIS,ORBITALS ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P 5P

-198.1::930 0.118527

0.016498

54.467951 5951.522031

12.555617

0.881328 0.139127

131.473681

0.025934

-0.009408 -0.238121 -0.355018 1.120451 0.109646

-0.068453

0.052196 -0.011899

-0.048622

-1.075688 0.019049 -0.002923 0.002055 -0.000684

0.000319 -0.000140

0.000389 -0.000~68 0.000076 -0.000027

0.000063 -0.000023

0.311599 0.110754 4.633516

639.475914 0.521186 -0.144088

0.007538 -0.002060 0.001482 -0.000536

-42.6::551

AND EXPECTATION VALUES 2P -186.315708 -37.5;!318 0.101037 0.302193 0.012405 0.105680 12.537935 4.552068 212.627204 43.598611

-1.298637 -0.050555 0.018374 -0.004262 0.002272 -0.000898 0.000392

-0.000139

-6.7:!268 0.751147 0.640207 1.804087

9.319905

5493.131221

1056.678721

207.800888

35.277273 23.712551

-0.141173 -0.861413

-0.029711 -0.500331

11.909618

-0.079917

10.450074 10.006642 6.171388 4.133844 2.789953

0.080521 -0.016017

-0.010355 -0.232720 0.314764 0.621541 -0.497147

1.801024

D BASIS.ORBITALS ORB.ENERGY

4**2>

30 30 4D 4D 4D

-1272.7:;492 0.027624 0.001021

21.563487 12.657761 8.945584 6.058925 3.844229

2.163141 -1.339829 0.355369

0.000091

-0.013639

0.000238

0.004711 -0.002485

-0.000180 0.000061 AND EXPECTATION -28.2;:073 0.273097 0.087842

4.414522 24.237968

0.000711

-0.929133 -0.068989 0.010487 -0.002435

-8.6::254 0.722793 0.588175

-1.231495 1.839371 3.805443 0.699409 4.169404

1.903419 28.717551 -0.002338 -0.113358 -0.175661 0.542452 0.236710 -1.030800 0.676972 0.555202 0.014134 -0.001630 0.000808 -0.000305

0.000100

-0.1::627 6.304669 44.953018

0.192166 0.239612

0.000643 0.042547 0.064327 -0.201140

-0.000121 -0.009671 -0.014314 0.045249

-0.112599

0.026484 -0.099676 0.082486 0.055398

0.432774 -0.351104 -0.238624 0.540133 0.586105 0.051434 -0.003317 0.001226

-0.149640 -0.125989 0.156234 0.571532 0.423044

-0.6:!348 2.111006 5.064705 0.606312 1.211245 23.200255 -0.003150 -0.078657 0.053942 0.302615 -0.219290 -0.389365

0.236781 0.643721 0.284540

VALUES -3.3::334 0.831517 0.801723 1.578436 4.470384

172.907181

27.002393

0.148551 0 307592 0.113687 -0.016558 0.003297

-0.061879 -0.366941 0.113244 0.711323 0.306992

212

Atomic

Data and Nuclear

Data Tables.

Vol. 28. Nos. 3’4. May/July

IS81

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

TABLES.

Atomic Wave Functions. 2 = 55-92

Basis-Set Expansions of Tables

See page 207 for Explanations

TABLE

56-1

S*l DOUBLET S. DOUBLE ZETA

BARIUM+

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 56.000000 NO.OF ELECTRONS= 55

1; 5

1

VECTOR COUPLING COEFFICIENTS KSSO= -1.WWOOWOOO TOTAL ENERGY -7883.37629694 S BASIS,ORBITALS ORB.ENERGY



POTENTIAL

AND EXPECTATION

-207.33:772 0.116270 0.015874 12.800234 664.593050 0.026981 0.522880 -0.098892

57.257003

0.881235

IS

38.225356

0.140204

2s 25 3s 35 4s 4s SS 5s

27.937702 24.756005

65 65

12.972578 7.510425 5.326364 3.953863 2.675364

1.712483 1.142034

P BASIS,ORBITALS ORB.ENERGY CR>



2P

35.314543

-0.101426 0.086607 -0.010836 0.003248

AND EXPECTATION 2P

-195.245463 0.011924 12.784507 221.018004 5818.789068

0.017156 0.001671 -0.001069 0.000333 -0.000133

3D 3D

20.715875

12.252829 4D 7.357644 4D 4.597533

0.295277

0.100883 4.659648 45.645528 1128.723328

-0.157012

AND EXPECTATION -30.5:!798 0.266200

0.083402

-0.033072 -0,503744 0.111904 0.997709 0.057549 -0.015473 0.002883

-0.001029

-45.4::830 0.304800

0.105961 4.739941 137.576558

-9.7:;941 0.701638 0.554048

1.964369 30.642797

-0.009478 -0.240561 -0.528412 1.287382 0.061353 -1.245545 -0.041045 0.017329 -0.005972

-0.001202 -0.117843

-0.914318 0.953147 0.287498 -0.009292

0.002444 -0.000758 0.000304

0.003728 -0.000714 0.000244

-7.7:;385 0.726960 0.599274

-1.oz731

-0.215748 0.571252 0.141504

5s -1.701080 1.722475 3.324314 0.749454 4.872783 -0.owo77 0.046932 0.073343 -0.210305 -0.072635 0.396909 -0.517863

-0.091333 ZiE 0:009161 -0.000185

-0.3::573 4.692678 24.504377 0.261489 0.545701 -0.000059

-0.015039 -0.025425 0.070043 0.023183 -0.129396 0.171473 0.036735 -0.291023

-0.089179 0.550936 0.544658

1.866704. 9.973781 227.523085

1.937628 4.236231 0.662030 1.462856

29.152588

-0.011679

-0.004260

-0.237822 -0.260202 0.965484 -0 * 549450 -0.660954 -0.017183 0.002095

-0.281159

-0.085190 -0.146982 0.420420 -0.245557 0.656908 0.489733

VALUES

-4.1:!318 0.795622

0.731525 1.647866

4.524895 25.436401 185.478647

4.855452 30.224815

0.206486 0.807549

-0.092450 -0.363899

0.045003 -0.008752

VIRIAL THEOREM -2.00000084

VALUES

-40.2;;917

0.099069

3P 4P 4P 5P 5P

ORB.ENERGY

O.OW160 -0.owo55 0.000023

-0. WOO76 0.000032

-0.846990 -0.030281

0 BASIS,ORBITALS

-0.056041 0.004866 -0.000832 0.000765 -0.000366

0.000973 -0.000479 0.000221

2P 24.047131 3P 13.8OOWO 12.750401 8.111346 5.796638 3.574133 2.259693

-1.104593

-0.001169

KINETIC ENERGY 7883.36963624

VALUES

-1322.2;:986 0.027125 0.000984 55.466671 6171.513438

1s

19.107490

ENERGY

-15766.74593318

0.601073 0.544302

213

Atomic

Data and Nuclear

Data Tables,

Vol. 28, Nos. 314. MayiJuly

1981

A. D. MCLEAN

Roothaan-Hartme-Pock

and R. S. MCLEAN

Atomic Wave Ffunctions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE

56-2

S*l DOUBLET S. TZ OUTER SHELLS

BARIUM

SYIMETRY SPECIES MIMER OF BASIS FUNCTIONS= NUUBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE - 56.000000 NO.OF ELECTRONS= 55

1:

;

5

1

ii

VECTOR COUPLIN6 COEFFICIENTS KSSO- -1.00000000000 POTENTIAL ENER6Y -15766.74791683

TOTAL ENERGY -7883.386776% S BASIS,ORBITALS ORB.ENERGY

4**2>

1s 57.248683 1s 38.812642 2s 25 3s 3s 4s 4s 5s 5s 65 65 6s

27.755098 24.548687 16.437852

AND EXPECTATION -1322.2:415 0.027125 o.DDo984 55.466677 6171.503945

X%X . 12.8OD284 664.572772 0.022902 0.518332 -0.085211

-0.081633 0.067476 -0.011677

-1.124581

7.793887 5.816944 4.020171 2.724912

-0.W2Wl 0.601527 -0.000666 0.000441

1.961227 1.406475 1.052462

-0.052563 0.020232 -0.003311 0.002464 -0.WlW6 O.ODD643 -0.000405 o.OOD28B

-0: OODo73

-0.000104

13.055529

P BASIS,DRBITALS

0.007132

-EE:

AND EXPECTATION

4**2> 2P 2P 3P 3P 4P 4P 5P 5P 5P

35.8246% 24.202808

14.342869 13.555707

8.819160 6.394352 4.383258 3.051909 2.053781

D BASIS,ORBITALS ORB.ENERGY

4**2>

3D 3D

21.723382

12.797698 4D 8.685416 40 6.071039 4D 3.984477

0.011924 12.784618

0.100885 4.659529

221.023256

45.646102

5819.323810

1129.022903

-0.141914 -0.859409 -0.040435 0.023765

0.003239 -0.002382 0.001136 -0.DW703 0.000213

VIRIAL THEOREM -2.ODDW325

-45.4::317 0 * 304803 0.105963 4.739910 137.566433 -0.007074 -0.239400 -0.542036 1.312362 0.087757 -1.285217 -0.046885 0.018265 -0.005069 0.002972 -0.w1704 0.001175 -0.DOD420

-9.7:;567 0.701604 0.553997

1.964496 30.650716 -0.001487 -0.114705 -0.274909 0.648793 0.217611 -1.026723 0.797606 8%::: o:w1439 -0.wo414 0.000266 -0.wo103

5s -1.702119 1.722255 3.323406 0.749546 4.874923 0.000267 0.045278 0.104771 -0.250895 -0.112050 0.455222 -0.437880 -0.186942 0.634673 0.521553 0.012633 0.003065 -0.000727

-0.3::726 4.692684 24.508399 0.261498 0.545815 -0.OOW85 -0.014655 -0.034038 0.081382 0.037311 -0.149702 0.146847 0.064359 -0.266528 -; . :;;m;;

0: 547194 0.292369

VALUES

ORB.ENERGY


ENERGY

7883.36113994

VALUES

-207.3:;554

0.881102 0.137609

KINETIC

-0.029830 -0.501651 -0.836833

1.912619 0.096743 -0.027470 0.007985 -0.004233 O.Wl175

-7.7::864 0.726925 0.599228

1.866831 9.976558 227.750862

-0.011439 -0.234127 -0.933486 1.611605 -0.245683 -0.892024 -0.076835 0.013604 -0.w31w

-1 .oz739 1.937659 4.238425 0.662186 1.463952 29.179964 -0.003856 -0.084568 -0.381262 0.639784

-0.115295 -0.406160 0.216403 8. p6;:

AND EXPECTATION VALUES 3D 4Q -30.595297 -4.19iOl8

0.266225 0.083412 4.5246% 25.439278 185.638511

0.159482 0.814167 0.098276 -0.022260 0.004425

0.796217 0.733575

1.647680 4.855122 30.210833

-0.068512 -0.377250 0.187315 0.685827 0.26U32

214

Atomic

Data and Nuclear

Data Tables.

Vol. 28. Nos. W4, May/July

lW1

A. D. MCLEAN and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 56-3 BARIUM

SINGLET

S. DOUBLE

ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 56.000000 NO.OF ELECTRONS= 56 TOTAL ENERGY

POTENTIAL

-7883.52795195 S BASIS,ORBITALS

ENERGY

-15767.05252081

AND EXPECTATION

KINETIC ENERGY 7883.52456886

1; 6 0

VIRIAL THEOREM -2.00000043

VALUES 55

ORB.ENERGY



1s 1s 25 2s 35 35 4s 4s 5s 55 6s 65

57.233372 38.044430 27.987527 24.645535 19.152848 12.964381 7.498241 5.270719 3.857420 2.597580 1.588608 0.952513

P BASIS,ORBITALS ORB.ENERGY





2P 2P 3P 3P 4P 4P 5P 5P

35.334997 24.048465 13.500000 12.626688 8.132328 5.775321

3.533916 2.213392

0 BASIS,ORBITALS ORB.ENERGY



30 30 40 40

20.717658 12.253458 7.358290 4.597467

-1322.0::228 0.027125 0.000984 55.466649 6171.472915

-207. I::333 0.116270 0.015874 12.800243 664.598886

-45.2::647 0.304798 4.739976 137.579057

0.701623 0.554031 1.964442 30.645639

0.027983 0.524805 -0.141534 -1.066334 -0.054531 0.W4404 -0.000678 0.000620

-0.009873 -0.241567 -0.479789

-0.001384 -0.118357 -0.193561

0.883524 0.137969 -0.096359 0.081397 -0.010587 0.003049 -0.001023 0.000814 -0.000385 0.000169 -0.000048 0.000018

-0.000288 0.000120 -0.000034 0.000013

AND EXPECTATION -195.0:!850 0.099069

0.100884 4.659653

221.018370

45.645396

5818.879889

1128.685614

-0.156554 -0.847541 -0.038184 0.025321

-0.032831

-0.504129

-0.wo903 o.wo288

0.287276 0.823457 0.055280 -0.014034 0.002570

-0.000116

-0.000915

0.001359

AND EXPECTATION

1.242444 0.056845 -1.243813 -0.039475 0.015891 -0.005298 0.002095 -0.000538 0.000196

8E: -0: 912388 0.964233 0.277928 -0.011157 0.004235 -0.000767 0.000264

-1.511364 1.721456 3.320099 0.749969 4.881546

5.252328 31.158857 0.233611 0.403007

-0.000223 0.047575 0.060863 -0.197727 -0.073940 0.398602 -0.532030 -0.065830 0.710478 0.434554 0.003540 -0.000176

-0.000128 -0.012751 -0.020361 0.058667 0.018841 -0.109416 0.147337 0.027911 -0.272884 -0.030707 0.582415 0.529369

-0.1::209

VALUES -4O.O::512 0.295278

0.011924 12.784485

0.105960

-9.5::394

-7.5::439 0.727006 0.599357 1.866602 9.972633 227.470530

-0.9K542 1.944019 4.269532 0.660265 1.455275 28.986181

-0.011398 -0.238384 -0.243519 0.955012 -0.561065 -0.657069 -0.015438 0.001798

-0.004186 -0.085075 -0.157982 0.434399 -0.289258 -0.237289 0.680176 0.466091

VALUES.

-30.3::364 0.266201 0.083402 4.524886 25.436327 185.478347

-3.9G490 0.795682 0.731640 1.647750 4.854828 30.220132

0.206404 0.807605 0.045039 -0.008759

-0.092398

-0.363917 0.600844 0.544543

215

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Nos. 3/4, May/July

1W.r

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartme-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 56-4 BARIUM SINGLET S. TZ OUTER SHELLS

SYMETRY SPECIES NUNBEROF BASIS FUNCTIONS= 1: NUMBEROF CLOSED SHELLS = 6 OPEN SHELL OCCUPATION = D

NUCLEARCHARGE= 56.OOODOO NO.OF ELECTRONS= 56 TOTAL ENERGY -7883.53870176

POTENTIAL ENERGY -15767.04657291

KINETIC ENERGY 7883.50787114

VIRIAL THEOREM -2.00000391

S BASIS,ORBITALS AN0 EXPECTATION VALUES 1s

ORB.ENERGY -132;&48& ohD9B4 55.466670 6171.503092 1s IS 25 2s 3s 3s 4s 4s 5s 5s 65 6s 65

57.238506 38.212341 28.382587 24.369288 17.203998 13.053315 7.704401 5.699028 4.101114 2.801991 1.923224 1.266145 0.839756

0.882939 0.137928 -0.074394 0.058290 -0.010810 0.005572 -0.001791 0.001438 -0.000640 O.ODO346 -0.DOO150 O.DWDB4 -0.DDw29

2s

-207.15i752 0.116269 0.015874 12.800299 664.590940

0.026358 0.524300 -0.154397 -1.0658BD -0.045248 0.011939 -0.002043 0.001635 -0.DOO683 0.000352 -0.000151 o.DDDoB4 -0.oDDD29

P BASIS,ORBITALS AN0 EXPECTATION VALUES -195.0:!666 0.099068 0.011924 12.784581 221.027181 5819.921342

rENERGY 2P 2P 3P 3P 4P 4P 5P 5P 5P

36.098869 24.267342 14.401868 13.500919 8.761436 6.308644 4.228894 2.885258 1.894744

-0.135158 -0.865148 -0.OU365 0.026882 0.002542 -0.001879 O.DOO877 -0.DDD540 0.000167

-4O.Oii226 0.295281 O.lODB86 4.659528 45.645901 1128.982707 -0.027652 -0.502622 -0.692306 1.769554 0.091899 -00-E: -O:W3612 O.WlO30

-45.2;449 0.304801 0.105962 4.739935 137.574912 -0.009448 -0.240744 -0.374299 1.143979 0.083318 -1.275377 -; . cM;lM;; -0:006125 0.002936 -D.W1145 D.ODO618 -D.O00210

-9.5::322 0.701588 0.553974 1.964580 30.653339

-1.5::674 1.721193 3.319044 0.750065 4.883505

-0.1::506 5.256541 31.264895 0.233636 0.403629

-0.002130 -0.116243 -0.179622 0.549867 0.187718 -0.984975 0.841524 0.399578 -0.000562 0.002843 -0.ow701 O.ODO378 -0.000127

o.wo580 0.045822 0.068371 -0.213123 -0.093817 0.430998 -0.453568 -0.175214 0.590119 0.564675 0.027022 -0.003710 0.000845

-0.WO166 -0.012608 -0.019w2 0.058925 0.026403 -0.120305 0.128829 0.052453 -0.211072 -0.133680 0.291490 8. ;;7m; .

4P -7.549215 0.726965 0.599298 1.866735 9.975687 227.739138

-0,9:!815 1.944515 4.275486 0.660386 1.456391 29.015659

-0.010665 -0.234098 -po;80~~

-0.003570 -0.084322 -00.ym;;

-0:279082 -0.874097 -0.062307 0.010995 -0.002412

-0:130123 -0.395433 0.291647 8: %E

0 BASIS,ORBITALS AND EXPECTATION VALUES ORB.ENERGY





30 21.804696 3D 12.831889 40 8.769651 4D 6.083189 4D 3.965924

-30.4&79 0.266226 0.083413 4.524669 25.439624 185.657092

-4.Ot471 0.796319 0.733835 1.647547 4.854496 30.206780

tpm&

-0.067016 -0.377982 0.176593 0.699056 0.261361

0: 100159 -0.021056 0.004178

216

Atomic

Data and Nuclear

Data Tables.

Vol. 26, Non. 3/4. May/July

lSE1

A. D. MCLEAN

and R. S. MCLEAN

RorXhaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE LANTHANUM

57-1

0*1 DOUBLET 0. DOUBLE ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 57.000000 NO.OF ELECTRONS= 57 VECTOR COUPLING COEFFICIENTS KDOO- -1.80000000000 KDOP= TOTAL ENERGY

POTENTIAL ENERGY -16442.11883712

-8221.05671682 S BASIS,ORBITALS ORB.ENERGY

1s

IS 2s 2s

58.237307 38.741843 28.743063 24.839994

35 18.178526 3s 13.316311 45 4s 5s 55 6s 6s

7.810476 5.754674 4.067849 2.755443

1.693788 1.008657

P BASIS,ORBITALS

-1372.2::732 0.026644 0.000949 56.465456 6395.478806

-216.2::007 0.114096 0.015285 13.045622

0.885216

0.026734

0.135798

0.527513

690.191892

-0.079731 0.063987

-0.175516

-0.010519

-0.044700 0.008524 -0.001363 O.WlO75 -0.000400

-1.045981

0.004547 -0.001447 O.Wl105 -0.000430

o.wo194

o.wo171

-0.000054 0.000020

-0.woo47 0.000017

AND EXPECTATION 2P

4.767114 47.739404

6158.601129

1204.171015

36.146269 24.568856

-0.150811 -0.852943

-0.030829 -0.507660

12.834031 11.967284

-0.062175



9.048150 6.214501 3.735056 2.358652

0 BASIS,ORBITALS ORB.ENERGY





21.578871 12.760686 7.982846 5.200731 2.986856

1.588598

0.096411

0.050873 -0.001083 -0.ow155 0.000133 -0.000061 AND EXPECTATION -32.5;:739 0.259688

0.05714285714

KINETIC ENERGY 8221.06212030

-47.8::184 0.298294 0.101475 4.846337 143.811306 -0.009376 -0.243555 -0.393425

1.169048 0.070605 -1.266651 -0.044169

0.017872 -0.004624 0.001884 -0.000472 0.000168

1.610096 -0.522110 0.077953 -0.012627 0.002251 -0.000829

-8.2::425 0.704317 0.562234

1.929342 10.649598 248.405278 -0.010137 -0.243990

0.296139 0.479018 -0.476048 -0.795539 -0.022539 0.003389

-4.5::190 0.764110

0.674579

8.541111

1.716455 5.252677

0.470707 0.492823 2.353862

0.060190 -0.013925 0.002688 -0.000898

THEOREM

-1.99999934

4s -10.343031 0.681701 0.522840 2.025357 32.636157

5s -1.702250 1.637244 3.000372

0.791489 5.506950 0.000115 0.049084

-0.001927

-0.119055 -0.183453 0.557792 0.169418 -0.973612 0.906343

0.065045 -0.214428 -0.093068 0.444009 -0.520794

0.337722 -0.001066 0.001872 -0.000237 0.000077

0.726222 0.435477 0.004105 -0.000203

-0.119515

-0.1:;346 4.933207 27.527735 0.249737 0.474297 -0.000255 -0.013425 -0.021781 0.064533 0.024056

-0.124129 0.145724 0.047389

-0.291204 -0.028189 0.588064 0.526678

5P -1.047477 1.832638 3.789253 0.703017 1.663871 34.196550 -0.003796 -0.090734 0.003305 0.320922 -0.265687 -0.327533 0.695796 0.458945

-0.2::324 2.715513

4.634870

0.185408 0.817066

VIRIAL

VALUES

0.079314 26.669119 198.953505

d

VALUES

0.011470 13.031166 229.583967



KUO4=

i

VALUES

-42.4iEBl3 0.288680



30 30 40 40 50 50

AND EXPECTATION

-203.903510 0.097175

ORB.ENERGY CR>

2P 2P 3P 3P 4P 4P 5P 5P

0.05714285714

1; 6 0

33.636153 -0.082592 -0.383821 0.473983

0.650513 0.029574 -0.004011

0.021532 0.104142 -0.158047 -0.161415 0.518241 0.636097

217

Atomic

Data and Nuclear

Data Tables.

Vol. 26. Nos. 3/4, May/July

lSS1

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

TABLES.

Basis-Set Expansions

See page 207 for Explanations

TABLE LANTHANUM

SYMETRY SPECIES NUM8ER OF BASIS FUNCTIONS= NUHBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 57.000000 NO.OF ELECTRONS= 57

KOOP= 0.05714285714

TOTAL ENERGY -8221.06120236

ORB.ENERSY

58.248396 38.840453 29.109703 24.822670

17.126317 13.441594 8.039003 6.165896 4.292941 2.961003


2P 24.912197 3P 15.149975

0.114095 0.015285 13.045661 690.190506

0.025931 0.52696i

-0.071096 0.054519 -0.011763 0.006902 -0.002189 0.001699

-0.150038 -1.074086 -0.046915 0.015815 -0.002707 0.002065 -0.000712 0.000371

-0.000632 0.000346

-0.WO152 0.000085 -0.000030

AND EXPECTATION VALUES 2P 3P -203.906221 -42.457874 0.097173 0.288681

0.011470 13.031292

0.096411

229.594934

4.766991 47.740668

6159.959343

1204.559336

9.373215

0 BASIS,ORBITALS ORB.ENERGY



22.109356 13.030803 8.552946 5.763841 3.955944 2.478508

1.403810

:

d

1

KOO4= 0.05714285714 KINETIC ENERGY 8221.04970146

-47.835292 0.298296 0.101476 4.846316 143.810818 -0.009550 -0.242306 -0.353776

1.126269 0.128832 -1.317551 -0.054917 0.023339 -0.005520 0.002697 -0. ooo997 0.000544

10.651156 248.712648

-0.009125

-00.;;;a;;

-0.926369 1.982109 0.113574

-0.237138 -; .m;m;g

AND EXPECTATION -32.5:!696 0.259694 0.079315 4.634816 26.670724

199.033659 0.162400 0.820827 0.087162 -0.022805 0.006794 -0.002841 0.000776

0.681692 0.522830 2.025421 32.639357 -0.002264 -0.117993 -0.173918 0.550021 0.244305 -1.055376 0.752135 0.486657 0.011132 -0.000702 0.000478 -0.000228

5P -1.048950 1.832935 3.792738 0.703112 1.664905 34.236145

-0.023457

-0.029627 0.007865 -0.003402 0.000856

4s -10.344861

-8.2::215 0.704334 0.562270 1.929300

-0.504519

0: 002695

THEOREN

-2.00000140

0.000077

-0.876643

-0.002236 0.001078 -0.000583 0.000167

VIRIAL

-0.000188

-0.120291

14.136181 6.825183 4.868265 3.327934 2.163558

E

VALUES

-216.2::369

0.884022 0.137014

-0.000029



30 30 4D 40 50 50 50

-1372.2::620 0.026644 o.ooo949 56.465452 6395.486059

0.874638

ORB.ENERGY

3P 4P 4P 5P 5P 5P

AND EXPECTATION

-0.000144 O.WOO81

P BASIS,ORBITALS

2P

POTENTIAL ENERGY -16442.11090383

1.315979

2.008920 6s 6S

0 1: 6 0

COEFFICIENTS

KOOO= -1.80000000000

S 8ASIS.OR8ITALS

of Tables

57-2

O*l DOUBLET 0. TZ OUTER SHELLS

VECTOR COUPLING

Atomic Wave Functions, Z = 55-92

-0:134786 -0.965473 -0.100517 0.011315

-0.002470

5s -1.703874 1.636969 2.999324 0.791619 5.509544

-0.1%13 4.933386 27.584321 0.249998 0.476213

0.000653 0.047936 0.068623 -0.220353 -0.124664 0.479763 -0.419956 -0.241559 0.603437 0.561460 0.025939 -0.003867 0.000937

-0.000219 -0.013468 -0.019924 0.062892 0.035514 -0.136939 0.120943 0.076054 -0.227932 -0.130919 0.327404 0.568124 0.262791

-0.003135 -0.088815 -0.365680 0.630085 -0.062549 -0.471760 0.141189 0.723617 0.294169

VALUES -4.5::973 0.764167 0.674696

1.716452 5.252862 33.636889 -0.071081 -0.389204 0.295326 0.756542 0.102610 -0.008916

0.002370

-0.22849 2.744523 8.804364 0.468023 0.487975 2.328947 0.018768 0.103648 -0.092515 -0.225487 0.130807 0.576683 0.464102

218

Atomic

Data and

Nuclear

Data Tables.

Vol. 26, Nos. 314. May/July

1881

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE LANTHANUM

4F*1

DOUBLET

57-3 SYWETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

F. DOUBLE ZETA

NUCLEAR CHARGE = 57.000000 NO.OF ELECTRONS= 57 VECTOR COUPLING COEFFICIENTS KFFO= -1.85714285714 KFFZ= TOTAL ENERGY -8221.00847050 S BASIS,ORBITALS ORB.ENERGY

1S 1S 25 2S 35 3s 45 4s 5S 5S 65 6S

58.256773 39.005580 28.706346 25.026660 18.234889 13.322909 7.827227 5.729117 4.026252 2.702241 1.630125 0.971094

P BASIS,ORBITALS ORB.ENERGY

CR**@ 2P 2P 3P 3P 4P 4P 5P 5P

36.184088 24.576055 12.964241 10.916585 9.258206 6.158073 3.659833 2.281695

0 BASIS,ORBITALS ORB.ENERGY CR>

30 3D 40 40

21.169560 12.575574 7.576935 4.736610

0.03809523810

POTENTIAL ENERGY -16442.02112826

AND EXPECTATION

KFF4=

0.02597402597

KFF6=

KINETIC ENERGY 8221.01265776

1; 6 0

0.03330003330

VIRIAL THEOREM -1.99999949

VALUES

-1371.9;;355 0.026644 0.000949 56.465608 6395.521974

-215.9::083 0.114088 0.015283 13.046508 690.272622

-47.42709 0.298269 0.101460 4.846883 143.843737

-10.0!;882 0.684246 0.526968 2.016855 32.346078

5s -1.557875 1.682249 3.171890 0.767753 5.122128

0.883078 0.137530 -0.082492 0.067085 -0.010229 0.004384 -0.001361 0.001018 -0.000390 0.000173 -0.000049 0.000018

0.025444 0.524533 -0.116734 -1.097429 -0.047854 0.009149 -0.001492 0.001144 -0.000419 0.000177 -0.000049 0.000018

-0.009054 -0.241701 -0.452699 1.222139 0.077117 -1.269073 -0.043478 0.016864 -0.004345 0.001746 -0.000440 0.000163

-0.001716 -0.117670 -0.209557 0.578831 0.170868 -0.968175 0.889470 0.353668 -0.000780 0.001800 -0.000236 0.000081

0.000049 0.046894 0.072900 -0.215465 -0.089628 0.425635 -0.492721 -0.118477 0.680589 0.473203 0.006441 -0.000815

-42.0;;257 0.288653 0.096398 4.767703 47.750760 1204.527258

-7.9:!640 0.707798 0.568164 1.919269 10.540466 245.548408

-0.9;!786 1.899379 4.077316 0.675896 1.523981 30.965910

-0.030491 -0.508059 1.264766 -0.190014 0.090704 -0.010953 0.002074 -0.000770

-0.009854 -0.242891 0.421191 0.410047 -0.539601 -0.796602 -0.022810 0.003477

-0.003575 -0.086339 0.102360 0.240199 -0.291149 -0.305593 0.663027 0.485786

AND EXPECTATION -203.5::484 0.097168 0.011469 13.031925 229.608405 6159.537975 -0.149855 -0.853974 -yw9~ -0:003299 0.000161 0.000065 -0.000034 AND EXPECTATION

-0.1:;232 5.182043 30.337154 0.236620 0.410900 -0.000236 -0.012312 -; . p; 0:022113 -0.114199 0.132217 0.044034 -0.256917 -0.049320 : : EZ

VALUES

VALUES

-32.2:!865 0.259649 0.079297 4.635729 26.676510 198.961919

-4.2:!655 0.770917 0.686875 1.701537 5.169533 33.019024

0.204663 0.808756 0.044342 -0.008392

-0.092396 -0.369366 0.608325 0.539332

F BASIS,ORBITALS ORB.ENERGY



4F 4F

219

AND EXPECTATION

VALUES

-0.3::479 1.056317 1.350261 1.187811 1.814221 3.597143

7.802388 3.370747

0.412589 0.739737

Atomic

Data and Nucle.sr

Data Tables.

Vol. 26. NIX

314, May/July

lS81

A. D. MCLEAN

aad R. S. MCLEAN

Raothsaa-Hartrce-Fock

Atomic Wave Fur&ions,

Z = 55-92

TABLES. Basis-Set Expansions Seepage207 for Explanations of Tables

TABLE LANTHARUR

4F*l

DOUBLET

F.

57-4

TZ OUTER SHELLS

SYMTRY SPECIES NUMBER OF BASIS FUNCTIONS= NUM8ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 57.000000 NO.OF ELECTRONS= 57 VECTOR COUPLING COEFFICIENTS KFFO- -1.85714285714 KFFP= TOTAL ENERGY -8221.05498035 S BASIS,ORBITALS ORB-ENERGY

POTENTIAL

AND EXPECTATION -1372.0&07 0.026644 o.oDo949 56.455589

-0.071349 0.054678 -0.011527 0.006563 -0.002064 0.001587 -0.OOD608 0.000342 -0.000151 O.ODOO81 -0.000027

8.046041

6.113319 4.255208 2.905023 2.016072

1.322547 0.865618

P BASIS.DRBITALS ORB.ENERGY

4**2>

2P 2P 3P 3P 4P 4P 5P 5P 5P

36.125757 24.554489 12.652715 11.644802 9.787932 6.402615 4.153722 2.839633

1.892417

D BASIS,ORBITALS ORB.ENERGY

d/R+*3> 30 30

22.092241 13.062113

40 ID

8.743113 6.119195

ID

4.033363

0.884031

0.026079 0.527331 -0.151079 -1.073399 -0.045905 0.014489

0.137148

-0.002437 0.001847 -0.OOD654 0.000350 -0.ODO152 O.OWO81 -0.OWO27

AND EXPECTATION -203.6:!790

0.095402

229.508072

4.767596 47.749085

6159.489673

1204.517829

-0.151691

-0.031289

-0.852581

-0.507464

-0.051769 0.040828 -0.000283 -0.ow930 0.000576 -0.000398

0.000132 AND EXPECTATION -32.2:;587 0.259678

0.079311 4.635417

0.02597402597

KFFC=

KINETIC ENERGY 8221.03954145

:

5 0

0

1

0.03330003330

VIRIAL -2

THEOREU

.ooooo1BB

-47.4&23 0.298275 0.101465 4.846752 143.836500

-1o.ofZ924

-0.009688 -0.242357 -0.350941 1.123415 0.121754

-0.002251 -0.117609

-1.310496 -0.053349 0.021937

0.684136 0.526794 2.017271 32.361584

5.142452

-1.039208

-0.000184

-7.9::235

-0.9::303

-0.005436 0.002722 -0.w1074 0.000556

0.768985

-0.170183 0.544087 0.233287 0.748358 0.489457 0.011453 -0.000787 0.000549 -0.000253 0.000083

-1.5::685 1.679824 3.162486

0.000615 0.046318 0.064696 -0.210733 -0.115293 0.466533 -0.405341 -0.226984 0.564077 0.586397 0.033532 -0.004348 0.000994

-0. ii795 5.180720 30.386921

0.236951 0.412701 -0.000168 -0.012555 -0.017643 0.057285

0.031991 -0.125560 0.113263 0.065968 -0.196958 -0.144717 0.258131 0.579424 0.320443

VALUES -42.1:!356 0.288660

0.097168 0.011469 13.031927

KFH=

ii 4 0

VALUES

-215.9::25 0.114088 0.015283 13.046504 690.272685

6395.512213

25 35 3s 45 45 5s 55 6s 6s 65

13.431294

ENERGY

-16442.09452180

1s 58.248713 1s 38.810693 25 29.135065 24.824374 17.253546

0.03809523810

D 1: 6 0

1.922597 -0.882358 0.128603

-0.012499 0.003835 -0.002213 O.ODO665 VALUES

0.707672 0.567957

1.919665 10.545431 245.756092

-0.010692 -0.241647 0.314691 0.510701 -0.426727 -0.883887 yl404~;;

5:171754

199.102408

33.022298

0.162192 0.816960 0.091537 -0.022631

-0.070411 -0.383128 0.230895 0.677002

0.004658

0.234338

0.170190

F BASIS,ORBITALS ORB.ENERGY
AND EXPECTATION

1.122746 1.607224 1.162905

4F 4F 4F

220

VALUES

-0.3z740



!EE

26.677906

-0.003511 -0.086930 0.045034 0.283146 -0.206753 -0.389172 0.373003 0.624394

-O:W2023

-4.2::616 0.771254

1.896754 4.069985 0.677329 1.532085 31.143701

1.790270 3.682795

10.469122

0.159105

5.254855 2.456786

0.576558 0.475488

Atomic

Data and Nuclear

Data Taths,

Vol. 28. Nos. 314. M9/July

1961

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE CERIUM

4F*2

TRIPLET

H. DOUBLE

58-l SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

ZETA

NUCLEAR CHARGE = 5B.000000 NO.OF ELECTRONS= 58 VECTOR COUPLING COEFFICIENTS KFFO= -0.85714285714 KFFP= -0.07301587302 TOTAL ENERGY -8566.82528069 S BASIS,ORBITALS ORB.ENERGY




POTENTIAL

AND EXPECTATION

-1422.:398 0.026180

0.000917 57.464570

6623.486919

1s 59.209935 1s 39.003989 2s 29.348911 2s 24.993189 35 18.144311 3S 13.624986

0.890034 0.131298 -0.073629

4S 4S

8.042903 5.860575

-0.001423 0.001036

55

4.113416

-0.000392

5s 65 65

2.750359

0.000172 -0.000048 O.OWO18

1.654078 0.982308

P BASIS,ORBITALS ORB.ENERGY





2P 2P 3P 3P 4P 4P 5P 5P

36.463869 24.959065 13.181230 12.045176 9.289143

6.291945

3.741314 2.322640

0 BASIS.ORBITALS ORB.ENERGY



30 30

40 40

21.613636

12.895249 7.791698 4.867933

ENERGY

-17133.64169547

0.027895

-0.009691 -0.248179 -0.317545 1.109787 0.067391 -1.274228 -0.043115 0.016326

-0.255213 -0.981652 -0.037580

0.008168 -0.W1034 0.000789 -0.000282 o.wo115 -0.000032 0.000012

-44.1;:344 0.282326

0.092210

238.361202

6512.444931

1283.555382

-0.159336

-0.032779

-0.845743 -0.036414 0.025753 0.000476 -0.000604

-0.510466

1.459601 -0.368779 0.077396

-0.011390 0.002106 -0.000773

AND EXPECTATION VALUES 30 40 -34.016693 -4.5d9815 0.253429 0.748520 0.075501 LT.647671 4.746376 1.753284 27.944417 5.482074 213.066733 35.889667 0.203302 0.809597 0.043653

-0.008019

: 2F

d

i

0 2

0.03153412250

VIRIAL

THEOREM

-2.OWOO103

4s -10.466870 0.668093 0.502440

150.240826

-0.004243 0.001705 -0.000433 0.000161

5s

-1.599121 1.647917

2.067913 34.043545 -0.002471 -0.120473 -0.155586 0.540117

0.178420 -0.994422 0.891743 0.357971 -0.001794 0.002116 -0.000320 0.000113

3.045045 0.783852 5.341060 0.000373 0.047722 0.053484 -0.201502 -0.095024 0.438002 -0.493657 -0.116675 0.680181

0.472491 0.006506 -0.000827

-0.1::146

5.119719 29.626587 0.239439 0.418744 -0.000327 -0.012362 -0.017529 E:f:i -0:115697 0.130634 0.043033 -0.252613 -0.048473 0.570892 0.546303

VALUES

4.875624 49.900028

0.000217 -0.owo91

i

VALUES

0.534742

AND EXPECTATION

KFF6=

KINETIC ENER6Y 8566.81641479

-49.6;:316 0.292018 0.097246 4.953713

-0.010899 0.005118

13.279552

-0.02085792993

-224.9;:250 0.111985 0.014723 13.292995 716.476607

0.057326

-212.2;:828 0.095336 0.011038

KFH=

1; 6 0

-0.092426 -0.373837 0.615070 0.534765

-8.3::987 0.690085 0.540164

1.970338 11.106047 264.139077

-0.010771 -0.245490 0.326776 0.463371 -0.508842 -0.779286 -0.022210 0.003374 F BASIS,ORBITAtS ORB.ENERGY

-0.9&94 1.861332 3.918007

0.689714 1.585274 32.835850 -0.003935 -0.086508

0.027179 0.289586 -0.272670

-0.291943 0.661159 0.486925 AND EXPECTATION -0.4::099





0.992817 1.190429 1.258720



2.026883 4.218041

4F 4F

221

VALUES

0.414511

8.168280 3.583616

0.733979

Atomic

Data and Nuclear

Date Tables.

Vol. 26, Noa. 3/4. May/July

1961

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE CERIUn

4F*2

TRIPLET

58-2

H. TZ OUTER SHELLS

SYIMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUHBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 58.OOOOOO NO.OF ELECTRONS= 58 VECTOR COUPLING COEFFICIENTS KFFO= -0.85714285714 KFF2= -0.07301587302 TOTAL ENERGY -8566.90777274 S BASIS,ORBITALS DRB.ENERGY

4+*2> *l/R**2,

1s 2s 2s 35 3s 4s 45 55 5s 6s 65 6s

59.246387 39.387265 29.666386 25.245851 17.389458 13.770574 8.308742 6.321626 4.340583 2.946D58 2.006823 1.313021 0.863770

P BASIS,ORBITALS ORB.ENER6Y





cl/R**3> 2P 2P 3P 3P 4P 4P 5P 5P 5P

36.035792 24.818188 13.079557

12.311907 9.884111 6.553618

4.269119 2.902795

1.927901

D BASIS,ORBITALS ORB.ENERGY



30 30

22.570594

4D 4D

6.318737

13.390533 4D 8.979315 4.171967

POTENTIAL

ENERGY

-17133.79030811

AND EXPECTATION -1422.8::937 0.026180

$:266

0:111985 0.014723 13.292963

6623.511747

716.467264

0.886249 0.134869

EXE

-0.070396

-0:164683

0.053670 -0.012046 0.007208 -0.002076 0.001538 -0.000550 0.000304 -0.000134 0.000075

-1.064159 -0.045811 0.016077 -0.002493 0.001817 -0.0006W 0.000315 -0.000136 0.000076

-0.000026

-0.000026

AND EXPECTATION -212.3::608 0.095336 238.355544 6511.673824

0.092216 4.875429 49.8%4)5

1283.498278

-0.173254 -0.834041 -0.006458 -0.005686

0.006106 -0.002487

0.001089 -0.WD695 0.000224 AND EXPECTATION

-0.037394 -0.508585

1.924544 -0.851822

0.098563 -0.010383

o.w3105 -0.001736

0.000519 VALUES

-34.0::373 0.253462 0.075516 4.745958 27.944833 213.207339

-4.5:!960 0.748683 0.648708

0.160367

-0.070056

0.818618

-0.388060

0.090544 -0.022259

0.004545

d

:

5 0

0

2

0.03153412250

KFFB=

VIRIAL THEOREM

KINETIC ENERGY 8566.88253538

-2.oowo295

-49.7&0 0 * 292029 0.097252 4.953497

150.230208

-10.4:so70 0.667936 0.502196 2.068521 34.064958

-0.009648 -0.2U625 -0.345859

1.124958 0.143218 -1.334405 -0.053998 0.021201 -0.w4889 0.002419 -0.000954 0.000519 -0.000178

-0.002338 -0.118996 -0.170644 0.549964 0.264584 -1.080547 0.722252 0.519612 0.013109 -0.001238 0.000671 -0.000328 0.000110

1.644102 3.030530 0.785882 5.374821

-0.1~;815 5.116266 29.656084 0.239874 0.420680

O.WO616 0.046745 0.064332 -0.211904 -0.130773 0.475681 -0.393077 -0.238688 0.572439 0.579819 0.030370 -0.004464 0.001060

-0.WO182 -0.012475 -0.017518 0.057088 0.035509 -0.128811 0.107817 0.068915 -0.197729 -0.136340 0.280750 0.575907 0.299859

-1.6::319

VALUES -44.1:;869 0.282337

0.011038 13.279554

-0.02085792993

E

VALUES

-224

0.000917 57.464555

KFN=

D 1: 6 0

1.753895 5.486205 35.907356

0.233382 0.671527

-8.3:!518 0.689897 0.539858 1.970943 11.113588 264.437836

-0.013267 ‘0.243874 0.142432 0.668224 -0.415453 -0.873529 -0 *045879 0.008577 -0.w1912 F BASIS,ORBITALS ORB.ENERGY



-0.9:;205 1.856497 3.901271 0.692114 1.598612 33.138416 -0.004373 -0.087293 -0.033883 0.351273 -0.198607 -0.382896 0.370749

0.626537 0.171622 AND EXPECTATION

VALUES

-0.4::886 1.045075 1.382630



1.237982 2.010776 4.332712

4F 10.961203 4F 5.567004 4F 2.648988

0.156227 0.580305 0.465884

0.239283

222

Atomic

Data and

Nuclear

Data Tables,

Vol. 26, Nos. 3/4, May/July

198:

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE

O*lF*l

CERIUH

TRIPLET

H. DOUBLE

58-3

ZETA

SYmETRY SPECIES NLMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 58.WOOOO NO.OF ELECTRONS= 58 VECTOR COUPLING 0.0 -0.02539682600

JOFP= KDF5=

TOTAL ENERGY -8566.81037272 S BASIS.ORBITALS ORB.ENERGY

4**2>

1s 1s 25 25 35 35 4s 4s 55 5s 65 65

59.219559 39.218576 29.346875 25.078692 17.679738 13.665310 8.143811 6.112953 4.185517 2.824027 1.723791 1.021721

P BASIS,ORBITALS ORB.ENERGY



2P

36.623234

2P 25.002727 3P 13.048758 3P 11.865722 4P 4P 5P 5P

9.604963 6.424681 3.832894 2.410315

0 BASIS,ORBITALS ORB.ENERGY

4**2> 30 30 4D 40 50 50

22.041396 13.085380 8.203674 5.343376 3.075288 1.626084

d

ii 02F

2 1

1

COEFFICIENTS

KOW= -1.8OOOOOOWW KOO2= 0.05714285714 KFFO= -1.85714285714 KFFP= 0.03809523810 JOFO= KDF3=

i

1; 6 0

-0.09523809524 ENERGY

-17133.61971658

AND EXPECTATION

0.026875 0.532193 -0.223967 -1.008978 -0.040739 0.011763 -0.001667 O.Wl211 -0. W0382 0.000164 -0.000045 0.000017

-0.009334 -0.246772 -0.341211 1.129840 0.088469 -1.291915 -0.046563 0.017778 -0.003839 0.001606 -0.000404 0.000145

-0.002337 -0.120299 -0.170656 0.556397 0.211248 -1.035048 0.833512 0.415430 0.004055 0.000784 -0.000034 0.000011

0.282351

0.092222 4.875064 49.889163

13.278789

238.338668

1283.204122

-0.154653 -0.849813 -0.043834

-0.031453 -0.510666 1.621288

0.033444 -0.000735 -0.000393 0.000183 -0.000080

-0.550313

AND EXPECTATION

0.002620 -0.000851

-1.7:;901

-0.lE971

1.604214 2.881683 0.807841 5.738229

4.880765 25.956358 0.252274 0.480885

0.000325 0.049254 0.061704 -0.215416 -0.115753 0.475152 -0.481542 -0.163383 0.713062 0.450738 0.005021 -0.000383

-0.000332 -0.013236 -0.020546 0.063918 0.029140 q.129959 0.131015 0.0599Sl -0.279978 -0.036346 0.582961 0.534381

VALUES

-44.5:!786

0.011040

THEOREM

-2.00000012

4s -10.798911 0.665660 0.498586 2.076468 34.342393

0.095343

0.183659 0.818388 0.059329 -0.013456

VIRIAL

KINETIC ENERGY 8566.80934387

VALUES

-212.6:!213

213.064901

0.03330003330 -0.77142857143

-50 .ois737 0.292042 0.097259 4.953181 150.209463

AND EXPECTATION

-34.3;!328 0.253464 0.075515 4.745551 27.937304

KFFC= KOFl-

-225.2::650 0.111992 0.014725 13.292108 716.385087

0.888908 0.131908 -0.072392 0.056278 -0.011305 0.006056 -0.001692 0.001218 -0.000408 0 .WO187 -0 .WOO52 0.000019

6511.827316

0.02597402597 -0.00432900433

0.04197822380

POTENTIAL

1s -1423.094659 0.026180 0.000917 57.464425 6623.465392

KDO4= 0.05714285714 KFN= JOF4=

0.097381 -0.011559 0.002108 -0.000782

-8.6:!677 0.686779 0.534673 1.980416 11.218017 267.139635 -0.010426 -0.246602 0.353964 0.465735 -0.484091 -0.830100 -0.024038 0.003652

VALUES

-l.o:~sBl

1.796083 3.641353 0.717235 1.729914 36.241461 -0.003917 -0.090946 0.031789 0.316280 -0.273199 -0.342320 0.686972 0.468063 F BASIS,ORBITALS

-4.8?460 0.742068 0.636325 1.768233 5.567613 36.539094

-0.2::923 2.638076 8.075579 0.486064 0.528435 2.600878

-0.082275 -0.388626 0.481605 0.645460 0.029102 -0.004015

0.021554 0.106719 -0.163881 -0.158122 0.524328 0.632184

223

ORB.ENERGY CR>



AND EXPECTATION

-0.6:L35 0.953528



1.094177 1.302339



2.153448 4.572538

4F 4F

Atomic

8.312599

0.415520

3.733694

0.726711

Data and Nuclear

VALUES

Data Tables,

Vol. 26. Nos. 3/4, May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartm-Fock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE

O*lFfl

CERILBI

TRIPLET

58-4

H. TZ OUTER SHELLS

SYMETRY SPECIES NUHBER OF BASIS FUNCTIONS= NMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION *

NUCLEAR CHARGE = 5B.OOODOO NO.OF ELECTRONS= 58 VECTOR KOW= KFFO= JOFO= KDF3-

CDUPLINB COEFFICIENTS -1.80000000000 KDDP= 0.05714285714 -1.85714285714 KFFZ= 0.03BO9523810 0.0 JOFZ= -0.09523809524 -0.02539682600 KDF5= 0.04197822380 TOTAL ENERGY -8566.84937822

S BASIS,ORBITALS OR$.ENERGY


1s 1s 59.244237 39.382259

45 45 5s 5s 6S 6S 65

8.328571 6.404988 4.399980

-O:W2274 0.001701

3.018190

O.OoO323 -0.oOo135 O.oooO76 -0.000027

O.BtB423

P BASIS,ORBITALS ORB.ENERGY CR> 2P 2P 3P 3P 4P 4P 5P 5P 5P

36.697673 25.019186 12.708466

11.089909 10.702162 6.675445 4.287934 2.920107 1.907784

0 BASIS,ORBITALS

3D 30 ID 4D 50 50 50

6511.899694

0.05714285714 0.02597102597 -0.W432900433

-5$&o& ~:%;~; 150:205649 :;*:;:t -0:341BB3 1.122081 0.154B41 -1.346416 -0.056012 0.022634 -yooo;;; -poops

o.oWo77 -0.OoOO27

-0hOD172

-0.031198 -0.510179 2.207867

-1.400679

0.379262 -0.013123 0.003918 -0.002238 0.000656

-B.6:!647 0.686705 0.534554

1.980666 11.221357 267.299936 -0.010737 -0.245499

0.273914 0.760393 -0.597535 y292:; o:w9603 -0.062070

VALUES

36.556373

0.159356 0.821517 0.089202 -0.023433 0.006520

-0.070111 -0.393769 0.279556

0.019087 0.105604 -0.OB4016

-0.002217

-0.004327

0:636oBl 1.768623

5.570019

0.755191 0.117947 0.001394

0 :

; 3

3F 0

1

1

0.0333OW3330

-0.77142857143

VIRIAL THEOREM -2.00000069

-1O.Bh6 0.665588

-1.7::702 1.602632 2.875868 0.808739

!K:i 34:352583

5.754019

-0.002354

-0.119532 -0.171177 0.553307 0.284130

-1.106219 0.709558 0.533167 0.013631 -0.w129o OBOO634 -0.oOo305 o.oOo104

0.000696 0.048347 0.067496 -0.221121 -0.144136 0.503311

-0.396216 -0.265797 0.600925 0.564289 0.025256

-$cw8;

-0.1%07 4.880868

27.019512 0.252565 0.482716 -0.000233 -0.013360

-0.019367 0.062203 0.04o310 -0.141268

0.111967 0.081824 -0.222210 -0.129956 0.327761 0.571976 0.259247

-1.0:;740

1.794791 3.639559 0.718195 1.735789 36.365755 -0.003607

-0.091619 0.013863 0.437721 -0.30768) -0.432370 0.417322 0.630297 0.125788 F BASIS,ORBITALS

-0.2:!692 2.650839 8.229162 0.486018 0.529077 2.608896

0.000650

-@6:;

KFF6= KDFl=

KINETIC ENERGY 8566.84318509

-0.00013B

1283.250666

AND EXPECTATION

0.075518 4.745408 27.937727 213.130995

2.539641 1.422654

-0:ooo648 0.000336

-0.152590 -0.851826 -0.046377 0.010506 -0.005305 -0BOOB72 0.000538 '8%% .



8.850064 6.028040 4.291447

-0.046680 0.017782 -yla~oa~~

AND EXPECTATION VALUES 2P 3P -212.620660 -44.553088 0.095343 0.011040 EE. 13.278801 4.8749BO 238.339120 49.888250

-34.3&92 0.253474

13.382092

-1.058302

-0.m591

ORB.ENERGY CR>

22.608975

0.025990 0.530474 -0.171350

z25i: -0: 069988 0.053300 -yl~ol:f

29.642466 25.214697 17.207730 13.789025

1.327079

ENERGY

AND EXPECTATION VALUES 1s -22;.&: -1423.1i3143 0.026180 0.000917 0:014725 57.464418 13.292093 6623.484852 716.380777

PS 2s 35 3S

2.038389

POTENTIAL

-17133.69286331

KW4= KFFI= JOF4=

1: 6 0

ORB.ENERGY

ql/R*2> 4F 4F 4F

11.150390 5.704824 2.761498

AND EXPECTATION

VALUES

-0.6::692 0.998742

1.253473 1.282305 2.135203 4.677683 0.152881 0.592773 0.447236

-8%E! 0:610742 0.440490

224

Atomic

Data and Nuclear

Data Table8.

Vol. 28. Nos. 3/4, May/July

19El

A. D. MCLEAN

Root&n-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TABLE PRASEODYMIUM

4F*3

QUARTET

I.

59-l

DOUBLE ZETA

SYMHETRY SPECIES NUM8ER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 59.000000 NO.OF ELECTRONS= 59 VECTOR COUPLING COEFFICIENTS KFFD= -0.52380952381 KFF2= -0.09029982363 TOTAL ENERGY

POTENTIAL

-8921.04599240 S BASIS,ORBITALS ORB.ENERGY

45%





1s 1s 2s 2s 3s 3s 45 4s 5s 5s 65 6s

60.213606 39.755329 29.741218 25.473191 18.185381 13.951473 8.346946 6.178184 4.210516 2.801236 1.679605 0.993929

P BASIS,ORBITALS ORB-ENERGY



2P

36.925879

2P 25.389944 3P 13.425243 3P 12.338963 4P 9.424331 4P 6.405485 5P 3.818442 5P

2.360999

D BASIS.ORBITALS

30 3D 40

ID

AND EXPECTATION -1474.5:;264 0.025731

0.000885 58.463579 6855.489601

-0.254055

-0.983033 -0.038619 0.010278 -0.001359 0.000969 -0.000305 D.000128

-0. WOO36

0.000017

0.000014

AND EXPECTATION

-221.1:!542 0.093571 0.010631

-0.03157112247 KINETIC

ENERGY

0.276278 0.088296

4.983418

THEOREM

-0.002259 -0.121487 -0.170961 0 s560236

0.000228 0.047949 0.058134 -0.207041 -0.108658 0.455282 -0.465489 -0.145949 0.675702 0.477614 0.006703 -0.000834

-0.DW3DO

1.141311

0.079114 -1.288759 -0.044153 0.015680

-0.003460 0.001423 -0.000366 0.000136

-;A~&;; 0: 514677

-0.163667 -0.842036

-0.033466 -0.513402

-0.010742 -0.248639 0.347908 0.445475 -0.529995 -0.758867 -0.020603 0.002982

-0.007687

3

-2.00000130

-0.009199 -0.249552 -0.343647

283.256951

0.810481 0.043188

VIRIAL

-0.1::945 5.062061 28.975945 0.242132 0.426503

52.093952

0.201794

0

-1.6::458 1.616751 2.932194 0.798945 5.547480

1365.872893

0.071981 4.856832 29.239981 227.807839

i

-10.9&23 0.652933 0.479958 2.118057 35.748820

6879.060526

AND EXPECTATION

d

-51.9%57 0.286032 0.093293 5.060431 156.770589

2.020380 11.674201

0.020621 0.001267 -0.000825 0.000260 -0.OW106

9 :

0.203697 -1.030861

0.835443 0.417095 0.003287 0.000915

-0. WOO78 0.000028

-0.012270 -0.018913 0.059084 0.025769 -;. pm;

0: 050635 -0.246419 -0.051145 :: :2

VALUES

-46.2:!364

-0.030902

i

0.01995759572

KFR-

8921.03440373

13.527314 247.284214



8.009981 4.998756

0.535520

O.DOO161

-35.8::123 0.247514

22.061168 13.216664

0.027052

-0. WOO46

KFH-

1; 6 0

VALUES

-234.0:;616 0.109957 0.014193 13.539662 743.176443

0.891384 0.129365 -0.073992 0.058143 -0.011328 0.005802 -0.001543 0.001074 -0.000360

DRB.ENERGY



ENERGY

-17842.08039613

of Tables

1.538870

-0.445371 0.077613 -0.012252 0.002269 -0.000825 VALUES

F BASIS,ORBITALS

-4.7:!088 0.727901 0.6i2617 1.803742 5.795945

ORB.ENERGY

4**2>



38.857145 -0.092233 -0.377963

4F

8.496839

4F

3.765429

-0.9::437 1 .a27187 3.777840 0.702505 1.642346 34.640092 -0.003892 -0.086910 0.027255

0.288190 -0.281832 -0.276801 0.658849 0.488476 AND EXPECTATION

VALUES

-0.4::705 0.943491 1.073953 1.321352 2.226345 4.833182 0.417155 0.729049

0.619552 0.532374

225

Atomic

Data and Nuclear

Data Tables.

Vol. 28. Nos. 3l4. May/July

1961

A. D. MCLEAN

Roothaan-Hartne-Fock

and R. S. MCLEAN

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE PRASEODYMIUM

4F*3

QUARTET

I.

59-2 SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUneER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

TZ OUTER SHELLS

NUCLEAR CHARGE = 59.000000 NO.OF ELECTRONS- 59 VECTOR COUPLING COEFFICIENTS KFFO- -0.52380952381 KFFP= -0.09029982363 TOTAL ENERGY

POTENTIAL

-8921.16604578 S BASIS.ORBITALS ORB.ENERGY

1s 60.238447 1s 39.955559 2s 2s 3s 3s 4s 45 5s 5s 6s 65 6s

29.976073 25.636283 17.779931 14.050543 8.493020 6.411705 4.420672 2.986439 2.013670

1 .X3445 0.865528

P BASIS,ORBITALS

-1474.5:;907 0.025731 0.000885 58.463563 6855.508648

0.014193

-0.009257 -0.247551 -0.356435

-0.043704

0.014947 -0.002218 0.001604 -0.000536 0.000274 -0.000118 0.000067 -0.000024

AN0 EXPECTATION

0:479664

0.026035

-1.037062

4s -18Mff

i%%~ 5:060164 156.755045

-0.195664

-t 'EE -0:000025

-51.9::952

13.539604 743.166969

0.533341

-0.072439 0.056166 -0.012226 0.007182 -0.002002 0.001465 -0.000530 0.000286

VIRIAL THEOREM -2.00000398

VALUES

-234.0::908 0.109957

0.888943 0.131905

ENERGY

8921.13050209

1.145247 0.130801 -1.329425 -0.051515 0.019554 -0.004565 o.QO2201 -0.000860

0 .WO477 -0.000167

2.118811 35.775959

-0.w2191 -0.120744 -0.177138 0.562610 0.260214 -1.085902 0.746212 0.502217 0.010167 -0.000239 0.000302 -0.ow139 0.000046

-B.7:!477 0.673309 0.514291 2.021179 11.684077

13.527300 247.287718 6879.704624

52.089770 1365.810438

37.385955 25.517243 12.868122

-0.150253 -0.853953 -0.051648

-0.029835 -0.513862 2.417516

-0.009872 -0.247331

10.943948 10.945735

0.052529 -0.012651

-1.831580 0.618639

-0.W3181 -0.087857 -0.009432

8-z:: -01735688

0.510357 -0.378291

-0.000665 0.000458

-0.015510 0.004698

-0.912473

-0.396129 0.378669 0.624934 0.164293

2.937412 1.943952

ORB.ENERGY 22.802601 13.579292 8.809854 6.077659 4.026293

0.276291 0.088304

4.983160

-0.000319 0.000108 AND EXPECTATION -352092 0.247550

0.071998 4.856325 29.238790 227.916602 0.168742 0.820949 0.077092 -0.021417 0.004909

-0.1::701 5.057456 28.996738 0.242623 0.428295

0.000539 0.047234 0.066138 -0.215317 -0.129212 0.476819 -0.405112 -0.225291

-0.000169

0.580253 0.573057 0.028503

-0.004418 0.001075

-0.012443

-0.017928 0.057488 0.034522 -y;m;t 0:064630 -0.197907

-0.129998 0.293338 0.574056 0.288370

-0.9::473 1.820583 3.753991 0.705756 1 a660520 35.063530



6.779547 4.349600

-46.3ii651

0.010631

-1.6::483 1.611799 2.913707 0.801687 5.593996

VALUES

-221.1;!552 0.093571

D BASIS.ORBITALS

3D 30 40 4D 4D

AND EXPECTATION

KINETIC

6 0

0.01995759572

KFM=

ORB.ENERGY



2P 2P 3P 3P 4P 4P 5P 5P 5P

ENERGY

-17842.29654787

-0.03157112247

KFF4=

S

li

-E%f . VALUES

283.619033

-%E -0: 002324 F BASIS,ORBITALS ORB.ENERGY CR,

-E!E 01613447



1.804581 5.801523 38.886709 -0.074633

-0.391560 0.345838 0.643817 0.161272

AND EXPECTATION -0.5::582 0.987941


1.230813 1.302744



2.214496 4.969858

4F 4F 4F

226

VALUES

11.370861

0.156045 0.583359 0.457928

5.827042 2.801680

Atomic

Data and Nuclear

Data Tables,

Vol. 26, Nos. 3/4, May/July

lQB1

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 59-3 PRASEODYMIUM

O*lF*2

QUARTET J.

DOUBLE

ZETA

NUCLEAR CHARGE = 59.000000 NO.OF ELECTRONS= 59 VECTOR KDDD= KFFO= JDFO= KDF3=

COUPLING COEFFICIENTS -1.BOOOOOODODO KDD2= 0.05714285714 -0.85714285714 KFFP= -0.07301587302 0.0 JDFP- -0.04761904762 -0.05714285714 KDW= 0.03935458489 TOTAL ENERGY -8920.98865562

S BASIS,ORBITALS ORB.ENERGY CR>

1s 1s 2s 2s 3s 35 4s 45 5s 5s 6s 6s

60.219569 39.757407 29.828005 25.501152 18.201890 13.964242 8.322385 6.207940 4.270042 2.872302 1.747192 1.032479

P BASIS,ORBITALS ORB.ENERGY CR>



2P 2P 3P 3P 4P 4P 5P 5P

37.076626 25.431907 13.303393 12.061558 9.848119 6.567820 3.916493 2.453496

D BASIS,ORBITALS ORB.ENERGY CR>

3D 3D 4D 4D 5D 5D

22.483098 13.402098 8.410295 5.468772 3.139442 1.650507

POTENTIAL ENERGY -17841.97157103

AND EXPECTATION -1474.8::526 0.025731 0.000885 58.463436 6855.469879

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUM8ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION = KDD4= 0.05714285714 KFF4= -0.02085792993 JDF4= 0.00288600289

0 2

VIRIAL THEOREM -2.00000064

VALUES -52.3::324 0.286053 0.093305 5.059923 156.740382

4s -11.244407 0.650651 0.476425 2.126450 36.049128

5s -1.786976 1.574336 2.776401 0.823089 5.955091

-0.1;:741 4.828686 26.396688 0.254928 0.488669

0.027002 0.535525 -0.243482 -0.993194 -0.039239 0.010484 -0.001438 0.001052 -0.000339 0.000144 -0.000040 0.000015

-0.009312 -0.249294 -0.338969 1.134274 0.087301 -1.294179 -0.045869 0.017334 -0.003865 0.001597 -0.000402 0.000145

-0.002303 -0.121944 -0.168772 0.558443 0.209511 -1.038613 0.849895 0.402518 0.002845 0.001068 -0.000097 0.000033

0.000272 0.049692 0.059704 -0.213833 -0.114570 0.474056 -0.488670 -0.151923 0.709533 0.452238 0.005246 -0.000433

-0.000327 -0.013185 -0.020016 0.063078 0.028381 -0.128147 0.131563 0.055970 -0.274643 -0.036658 0.580834 0.537066

AND EXPECTATION

VALUES

-221.4:;942 0.093578 0.010633 13.526568 247.261685 6878.423743

-46.631550 0.276301 0.088307 4.982886 52.083350 1365.511973

-9.0::866 0.670458 0.509659 2.030267 11.786643 286.344558

5P -1 .D92464 1.763449 3.512006 0.730325 1.791156 38.211716

-0.159134 -0.846015 -0.035137 0.024946 0.000353 -0.000652 0.000234 -0.000098

-0.032169 -0.513647 1.658907 -0.590015 0.102250 -0.011824 0.002161 -0 .a00797

-0.010512 -0.249497 0.371331 0.462684 -0.501656 -0.824564 -0.023546 0.003521

-0.003928 -0.091238 0.034579 0.318679 -0.282171 -0.334521 0.681630 0.472701

AND EXPECTATION

0.182797 0.819215 0.058014 -0.012843 0.002515 -0.000803

d

2’

2 1

-234.3:;058 0.109964 0.014195 13.538791 743.088989

0.890864 0.130077 -0.073668 0.057599 -0.011360 0.005844 -0.001622 0.001164 -0.000397 0.000180 -0.DODO50 0 .DOOO19

-36.2::488 0.247547 0.071994 4.856027 29.232883 227.805482

ii :

0.03153412250 -0.48571428571

KFFCKDFl=

KINETIC ENERGY 8920.98291541

1: 6 0

VALUES

F BASIS,ORBITALS

-5.0::646 0.721959 0.602465 1 .B18289 5.881294 39.519540

-0.2::440 2.587937 7.783752 0.496176 0.551187 2.772560

-0.082302 -0.392399 0.492348 0.637839 0.028022 -0.003812

0.021294 0.107337 -0.167735 -0.151122 0.526937 0.630348

227

ORB.ENERGY



4F 4F

Atomic

8.673509 3.944674

Data and Nuclear

AND EXPECTATION

VALUES

-0.7::838 0.904581 0.982393 1.367897 2.366473 5.241374 0.413695 0.724813

Data Tables,

Vol. 26. Nos. 314. May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Pock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE PRASEWYHIUH

D*lr*2

QUARTET J.

59-4

TZ OUTER SHELLS

SYFMETRY SPECIES NMl8ER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 59.WOOOO NO.OF ELECTRONS= 59 COEFFICIENTS KDDP= 0.05714285714 KFFP= -0.07301587302 0.0 JDFP= -0.04761904762 -0.05714285714 KDF5= 0.03935458489

1: 6 0

VECTOR COUPLING

KDDD= -1.80000000000 KFFO= -0.85714285714 JDFO= KDF3=

TOTAL ENERGY

POTENTIAL ENERGY -17842.08055436

-8921.05998458 S BASIS,ORBITALS

AND EXPECTATION 1s

ORB.ENERGY

4**2>



IS IS 25 25 3s 3s 4s 45 5s 55 6s 6s 6s

60.226849 39.660472 29.871666 25.533135 18.585049 13.967628

8.316911 6.237938 4.395089 2.993689

1.980603 1.297523 0.875846

P BASIS,ORBITALS ORB.ENERGY

4**2>


36.867095 25.353974 13.339336 12.350321 10.080353

0.890356 0.131208 -0.076834 0.060541 -0.011607 0.005576 -0.001806

0.001395 -0.000551 O.OOO288 -0.000122 o.oOOO75 -0.000028

8EE 131538734 743.088608 0.027562 0.536439

-0.243197 -0.993335 -0.039886 0.009066 -0.001443 0.001141 -0.000423 O.OOD2D8

-0.OWO87 0.000053 -0.000019

AND EXPECTATION VALUES 2P 3P -221.492176 -46.664603 0.093578 0.276307 0.010633 0.088310 13.526519 4.982825 247.259682 52.081609 6878.244235 1365.396044

6.688691

-0.W1983

-0.010006

4.253270 2.829665

O.DDO801 -0.000483

0.002528 -0.001323 0.000376

ORB.ENERGY

22.710943 13.553055 8.710707 6.004962 4.535984

2.618290 1.455724

o.ow149 AND EXPECTATION -36.2:!723 0.247560

0.071998 4.855799 29.230289 227.781144 0.171653 0.819208 0.078514 -0.025233 0.007360 -0.001978 0.000575

KINETIC

KFFB= KDFl=

ENERGY

0.03153412250 -0.48571428571

VIRIAL THEOREM -2.00000442

8921.02056978

2s

-234.392607

-0.034204

1.775891

0.05714285714 -0.02085792993 O.W288600289

VALUES

-0.166119 -0.840375 -0.016715 0.004911 0.004695

D BASIS,ORBITALS

30 3D 4D 40 5D 5D 50

-1474.838734 0.025731 O.ODD885 58.463426 6855.476009

KDDC KFF4= JDH=

-0.513518 1.781547 -0.710745 O.lW549

-52.333514 0.286059 0.093308 5.059791 156.732467

-11.264:500

-0.009559 -0.249736 -0.333829

-0.002064 -0.122854 -0.158213 0.544526

1.126885 0.087088 -1.289978 -0.048370 0.019800 -0.005089 0.002371 -0.000895 0.000531 -0.000194

0.201191 -1.023944

-9.0~~488 0.670332 0.509459 2.030698

-1.099646 1.760895

5.884613 39.544866 -0.076969 -0.393286

0.369414 0.676766 0.105909 0.002216 -0.000165

0.843428 0.405658 0.004270

0. wo907 -0.woo12 O.OWOO6 -0.000000

-1.7::698 1.571872 2.767508 0.824552 5.980665

-0.176:587 4.828774 26.460338 0.255205 0.490110

0.000372 0.049804 0.058001 -0.211485 -0.105806 0.462434 -0.474240 -0.176806 0.648041 0.516605 0.016606

-0.000184 -0.013516 -0.017171 0.059565 0.028597 -0.127613

0.131999 0.056699 -0.239603 -0.096950 0.371805 0.542136

0.236194

5P

11.791952 286.539046 -0.011749 -0.248865 0.233125 0.603714 -0.455967 -0.862626

-0.035771 0.006314 -0.001306

VALUES

-5.0::973 0.721729 0.602019 1.818856

0.650542 0.476259 2.126884 36.063382

3.505491

0.731933 1.800760 38.427310 -0.W3981 -0.092126 0.006544 0.336112 -0.229848 -0.389305 0.491554 0.603594 0.078480 F BASIS,ORBITALS

-0.2E297

ORB-ENERGY

2.592099 7.878189 0.497694 0.555406 2.803806 0.021035 0.104610 -0.107701 -0.226439

el/R**2> el/R**3> 4F 4F 4F

11.636665 6.013465 2.966020

AND EXPECTATION

VALUES

-0.7&84 0.940584 1.103711 1.351235 2.355071 5.372666 0.148854

0.591584 0.444222

0.129825 0.612553 0.446744

228

Atomic

Data and Nuclear

Data Tables,

Vol. 26, Nos. 314, May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

of Tables

TABLE 60-I NEODYMIUM

4F*4

QUINTET

I. DOUBLE ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 60.000000 NO.OF ELECTRONS= 60 VECTOR COUPLING COEFFICIENTS KFFO- -0.35714285710 KFF2- -0.06746031746 TOTAL ENERGY -9283.70249321 S BASIS,ORBITALS

POTENTIAL

ENERGY

-18567.39859820

AND EXPECTATION

KFF4=

-0.02912239276 KINETIC

r3 :

1: 6 0

t

i

2F

0 4

-0.00334261698

ENERGY

VIRIAL THEOREM -2.00000069

9283.69610499

VALUES 4s

ORB.ENERGY *R>







1s 61.217415 IS 40.217862 2s 30.202991 2s 25.918783 3s 19.218833 35 14.223814 4s 8.456851 4s 6.167221 5s 4.279449 ii: 21: 840099 700058 6s

1.003624

P BASIS,ORBITALS ORB.ENERGY



WR**3> 2P 2P 3P 3P 4P 4P 5P 5P

37.381261 25.818216 13.696866 12.646218 9.665620 6.550858 3.897458 2.400116

D BASIS,ORBITALS

-1527.1;;847 0.025298

0.000856

0.893036

22.501314

13.535672 E: :E:;

0.539483 -0.278588

-0.078631 -0.011272 0.004877 -0.001372 0.000975 -0.000354 -0.000044 0.000156

-0.961359 -0.037702 0.007160 -0.000934 0.000708 -0.000246 -0.000028 0.000100

0.000017

0.000011

0.062876

AND EXPECTATION -230.1:!398

VALUES 3P -48.403618

0.091870

0.270490

0.010246

0.084630

13.775184

5.091151

256.374498 7259.287863

54.333162 1451.508633

-0.168234 -0.838104 -0.023755 0.013784 0.002154 -0.001063 0.000305 -0.000122

-0.034048 -0.516578

AND EXPECTATION

30.563043 243.193730

3D

0.027614

0.128233



30 ti

0.013691 13.786466 770.386568

7091.500044



0.108000

59.462623

-37.7;:201 0.241882 0.068709

ORB.ENERGY

-243.3&68

4.967111

0.200622 0.811111 -0.007358 0.042698

1.593710 -0.497944 0.077200

-0.011591 0.002129 -0.000769 VALUES

-54.2::598 0.280290 0.089581 5.167075 163.434954

-11.347519

-0.009396 -0.252316 -0.343796 1.147182 0.067762

-1.280211 -0.042187 0.015120 -0.003694 0.001480 -0.000380 0.000141

-9.0:!464 0.657952

0.491199 2.069841

12.249453 303.086854

0.459156 2.167636 37.473927 -0.002108 -0.123641 -0.163055 0.553372 0.181863

-1.007849 0.884002 0.370983 -0.000437 0.001737 -0.000253 0.000090

-0.757066 -0.020409 0.002952 F BASIS.ORBITALS ORB.ENERGY CR>

4**2>

0.022708 -0.113782 0.126163 0.041718 -0.244046 -0.048158

0.567129 0.551205

0.009315 0.308162 -0.285191 -0.271511 0.655006 0.491793 AND EXPECTATION

VALUES

-0.5::769 0.904960 0.988027

1.376469



2.412090 5.436212

229

-0.000271 -0.012313 -0.017575 0.057140

-0.003926 -0.087081

6.114034 4F 4F

0.433991

1.697968



-0.092142 -0.381592 0.529993 0.623917

0.000098 0.048637 0.052516 -0.200300 -0.097039 0.440120 -0.487823 -0.115884 0.676922 0.472911 0.006613 -0.000822

-0.1::687 5.007787 28.372140 0.244739

-0.9z790 1.795327 3.649325 0.714830

1.853484 41.945530

1.587534 2.828356 0.813594 5.750510

36.452820

-0.010829 -0.251423 0.331406 0.471339 -0.538459

-4.9::023 0.708656 0.580788

-1.6::709

0.638585

0.421149

8.790020

3.914934

0.724351

Atomic

Data and Nuclear

Data Tables,

Vol. 26. NW. 3/4, May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Rootham-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

of Tables

TABLE 60-2 NEWYMIUH

4F*4

QUINTET

I.

TZ OUTER SHELLS

SYmETRY SPECIES NIMER OF BASIS FUNCTIONS= NLMBER OF CLOSED SHELLS OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 6O.OOOOOO NO.OF ELECTRONS= 60 VECTOR CDUPLIN5 COEFFICIENTS KFFO= -0.35714285710 KFF2= -0.06746031746 TOTAL ENERGY -9283.86476506 S BASIS,ORBITALS

POTENTIAL

VALUES 2s -24;.;;=; .







1S 61.245985 1s 40.575143 25 2S 3S 35 45 45 5S 5s 65 6S 6S

30.523405 26.133864

18.298794 14.364211 8.688238 6.553680 4.509646 3.037064 2.043147

1.329544 0.873888

P BASIS,ORBITALS ORB.ENERSY



2P 2P 3P 3P 4P 4P 5P 5P 5P

37.357866 25.783552 13.561656 12.708203 10.433464 6.845092 4.456624 3.008429

1.993227

0 BASIS,ORBITALS ORB.ENERGY
CR**@ d/R*+3, 3D 3D 4D 4D 4D

23.216036

13.912739 9.194504 6.404155 4.245750

-0.02912239276 KINETIC

: 0

3F 0 4

-0.00334261698

KFF6=

ENERGY

FJ d

VIRIAL THEOREM -2.00000297

9283.83716962

AND EXPECTATION

1s ORF.ENERGY

ENERGY

-18567.70193468

KFN=

D 1: 6 0

-1527.204883 0.025298 0.000856 59.462606

0.013691 13.786369 770.367746

7091.517823 0.890096 0.130849

0.025813 0.535659

-0.073474 0.057178 -0.012088 0.006883

yl9;;

-0.001933

-0.002094

O.Wl407 -0.009504 O.OW271 -0.000118 O.OWO68 -0.000024

0.001512

0.000478 -0.000167

256.374523

7259.509878

1451.265943

-0.169930 -0.837440

-0.034593

0.010246

13.775105

0.001699 -0.014275 0.007341 -0.002678 0.001144 -0.000722 0.000235 AND EXPECTATION -37.7E998

0.241921 0.068728 4.966491 30.559728

243.261955 0.168350 0.819026 0.077343

-0.002139 -0.122013 -; . pm;; 0:262759 -1.091479 ;. p949;; 0:010591 -0.000454 0.000388 -0.000189 0.000065

-0.516990 2.037577 -0.969968 0.105744 -0.oD8979 0.002538 -0.001352 O.DW4W VALUES

-9.1:!746 0.657667 0..490750 2.070827

-0.1::528 5.001533 28.375788 0.245304 0.435813

0.000478 0.047567 0.065912 -0.214923 -0.129895

-0.dw153 -0.012392 -0.017697 0.056784 0.034294 -0.126103

0.477142 -0.406324 -0.220950 0.580146

0.571950 0.028622 -0.004427 O.WlO75

0.108724

0.062625 -0.194960 -0.128086 0.292108 0.573972 0.290108

12.261781 303.532180 -0.011830 -0.250213 0.148434 0.700915 -0.460893 -0.865261 -0.D43759 0.007356. -0.001634 F BASISJIRBITALS

-5.0::735 0.708611 0.581374

ORB.ENERGY CR>



1.854616



6.121281



41.979119 -0.074481 -0.395243 0.310623

4F 4F 4F

-1 .Dii916

1.786983 3.618755 0.718985 1.721435 37.011438 -0.003811 -0.088322 -0.042072 0.373398

-0.219045 -0.371761 0.374854 0.620958 0.174077 AND EXPECTATION

VALUES

-0.5&07 0.945335 1.125870 1.358727 2.402449 5.592078 0.158287 0.586120 0.451070

11.711613

6.041292 2.915039

-0.019321 0.004202

-1.6::685 1.581465 2.806094 0.817080 5.810703

VALUES -48.4:;30s 6.270506 0.084639 5.090887 54.327414

0.091871

-0.363854

O.OOOD62 -0.000022

0.000255

-11.3&77 0.638358 0.458815 2.168561 37.508633

-0.069268 -0.249201

-0.000110

-0.OW501

-230.2Eo94

163.414293

1.155670 0.137330 -1.335975 -0.051883 0.019607 -0.004558 o.w2190 -0.wD860

-oh3370 0.014030

AND EXPECTATION

-54.2::925 0.280304 0.089589 5.166737

bYf%f .

230

Atomic

Data and Nuclear

Data Tables.

Vol. 26. Ncm. W4, May/July

1961

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE NEOOYWIUM

O*lF*3

QUINTET

K. DOUBLE ZETA

NUCLEAR CHARGE = 60.000000 NO.OF ELECTRONS= 60 VECTOR KDDOKFFO= JDFO= KDFJ=

COUPLING COEFFICIENTS -1.8OOOOOOOOOO KDDP= 0.05714285714 KFFP= -0.09029982363 -0.52380952381 0.0 JDF2= -0.01269841270 -0.07619047620 KDF5= 0.03410730684 TOTAL ENERGY -9283.65620064

S BASIS.ORBITALS ORB.ENERGY

IS IS 2S 2S 3S 3S 4S 45 5s 5S 6S 6S

61.234599 40.408692 30.196286 26.100842 19.436227 14.229166 8.400749 6.117761 4.330209 2.906260 1.765715 1.041326

P BASIS,ORBITALS ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P

37.560684 25.870505 13.576468 12.237822 10.084068 6.704249 3.992280 2.491515

D BASIS,ORBITALS ORB.ENERGY

WR**3> 3D 3D 4D 4D 5D 5D

22.916610 13.716313 8.614143 5.589023 3.199036 1.674983

POTENTIAL ENERGY -18567.30359572

AND EXPECTATION

60-3 SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION = KDD4= 0.05714285714 KFF4s -0.03157112247 JOF4s 0.00144300144

i i

:

2F

2 1

0 3

0.01995759572 -0.31428571430

KFFC= KDFl=

KINETIC ENERGY 9283.64739508

1; 6 0

VIRIAL THEOREM -2.00000095

VALUES

-1527.4:;913 0.025298 0.000856 59.462484 7091.486632

-243.6::764 0.108006 0.013692 13.785630 770.298881

-54.5:;066 0.280310 0.089592 5.166565 163.403639

-11.6:;548 0.636491 0.455981 2.175680 37.767769

-1.8~~018 1.546702 2.680799 0.837637 6.163669

-0.1;:434 4.780139 25.882160 0.257479 0.496235

0.891330 0.129810 -0.081795 0.066249 -0.011060 0.004578 -0.001358 0.001006

0.026857 0.537018 -0.234855 -0.998177 -0.041411 0.007379 -0.001052 0.000823 -0.000309 0.000127 -0.000035 0.000013

-0.009206 -0.250851 -0.384493 1.180313 0.076573 -1.282879 -0.043011 0.016493 -0.004340 0.001727 -0.000432 0.000155

-0.001912 -0.123644 -0.179683 0.566772 0.182877 -1.006487 0.918094 0.337105 -0.002821 0.002309 -0.000348 0.000117

0.000022 0.050226 0.060210 -0.211501 -0.099672 0.453153 -0.521745 -0.108275 0.712031 0.444571 0.004987 -0.000394

-0.000260 -0.013188 -0.020481 0.062417 0.024455 -0.121776 0.140368 0.042547 -0.272607 -0.031977 0.580136 0.537077

AND EXPECTATION

VALUES

-230.5::062 0.091876 0.010248 13.774468 256.352827 7258.708352

-48.7%30 0.270512 0.084641 5.090599 54.322157 1451.153146

-9.3:;649 0.655120 0.486702 2.079314 12.359560 306.162150

-1.1:;453 1.733555 3.395717 0.742672 1.849343 40.150246

-0.162690 -0.842975 -0.027871 0.017857 0.001193 -0.000831 0.000266 -0.000110

-0.032505 -0.516787 1.657625 -0.590002 0.105883 -0.011837 0.002159 -0.000792

-0.010423 -0.252319 0.385875 0.462477 -0.521080 -0.817780 -0.022906 0.003384

-0.003886 -0.091417 0.038835 0.319645 -0.292308 -0.325244 0.678168 0.475034

AND EXPECTATION

VALUES

F BASIS,ORBITALS

-38.0:!969 0.241914 0.068722 4.966310 30.555851 243.190256

-5.2:;516 0.703294 0.571888 1.867329 6.197215 42.604392

-0.2iiO80 2.541135 7.513905 0.505736 0.572599 2.938527

0.182251 0.819784 0.056694 -0.012227 0.002412 -0.000762

-0.082416 -0.395614 0.502834 0.630362 0.026985 -0.003579

0.021028 0.107633 -0.170884 -0.144511 0.528940 0.628536

231

ORB.ENERGY CR>

4*‘2> *l/R**3> 4F 4F

Atomic

8.991929 4.119338

Data and Nuclear

AND EXPECTATION 4F -0.829155 0.866265 0.899987 1.425786 2.565321 5.897698

VALUES

0.414388 0.722239

Data Tables.

Vol. 26, Nos. 3/4. May/July

lS31

A. D. MCLEAN

sad R. S. MCLEAN

Rootham-Hsrttse-Pock

TABLES.

NEOOYMILM

D*lF*3

QUINTET

K. TZ OUTER SHELLS

SYIMETRY SPECIES NUM8ER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

RW2-

KFFO= JDFO= KDF3=

KFF2= JDF2= KDFS=

-0.52380952381 0.0 -0.07619047620 TOTAL ENERGY -9283.76099359

OR8.ENERGY


1s 61.234566 1s 40.404273 2S 25 3s 3s 4s 45 5s 5s 65 65 6s

AND EXPECTATION -1527.4;;244

6 0

spi 5 2 1

i

0 3

0.013693 13.785523

X'EZ

770.286008

0.891363 0.129773

19.073340

-0.011505 0.005311 -0.001637 0.001267

KW4= KFFI=

0.06714285714

0.026739 0.537319 -0.241355 y99;;

JDFI-

O.Wl44300144

KINETIC ENERGY 9283.74739992

-54.6::578 0.280318 0.089596 5.166393

163.391949 -0.009113 -0.251054 -0.367164 1.164692 0.084453

-0.000541 0.000283 'x':E7233 -0:000026 AND EXPECTATION

0.01995759572 KBFl= -0.31428571430

KFF6=

-0.03157112247

VIRIAL THEOREM -2.00000146

VALUES

-243.6::355 0.108007

59:462480 7091.489020

14.255152 8.461548 6.224051 4.442342 3.004123 2.019024

P BASIS,ORBITALS

ENERGY

-18567.50839351

-0.079430 0.063705

1.317859

0.06714285714 -0.09029982363 -0.01269841270 0.03410730684

POTENTIAL

30.242611 26.039877

0.883337

1:

COEFFICIERTS

KDOO= -1.80000000000

S BASIS,ORBITALS

of Tables

60-4

NUCLEAR CHARGE = 6O.OOOOOO NO.OF ELECTRONS= 60 VECTOR COUPLING

2 = 55-92

Basis-Set Expansions

See page 207 for Explanations TABLE

Atomic Wave Fuwtions,

Oh08665 -0.001302 0.001036 -0.000418 0.000206 -o.ooooBa 0.000052

-1.291212

-0.000019

-0.000196

-0.045862 0.018412 -0.005243 0.002446 -0.ooo955 0.000546

-11.7&86 0.636353 0.455776

-0.lfi266 4.779815 25.942496 0.257772 0.497562

2.176251 37.788747

-0.001914 -0.123697 -0.174916 0.564275 0.198529 -1.026690 0.886120 0.370085 -0.001948 0.002785 -0.000687 0.000377 -0.000132

-0.000122 -0.013461 -0.217108 -0.104411 0.461338 -0.496205

-0.017960 0.069827 0.028468 -0.126502 0.138211 0.045856 -0.239685

-0.091196 0.363252 0.548934 0.239706

VALUES 5P

ORB.ENERGY -230.5&41 0.091876



-48.8ii276 0.270522 0.084646 5.090630

0.010248 13.774408 256.349563 7258.432290

1450.631344

-0.168811 -0.837982

-0.033183 -0.518989

54.319403

2P 2P 3P 3P

37.377084 25.802668

13.994580 12.941870 4P 10.130291

-0.007896 -0.003611 0.005178

1.253709 -0.148660 0.062049

4P 5P 5P 5P

6.797980 4.313140 2.878355

-0.002205 0.000882 -0.600555

-0.003570 0.000456 -0.000122 0.000008

1.864484

D BASISJMWTALS ORB.ENERGY CR> 30 30 40 4D 50 SD 5D

23.006473 13.817455 8.797106 6.124762 4.881739 2.776102

1.517897

0.000180 AND EXPECTATION -38.1:!977 0.241930 0.068728 4.965996

30.551000

-9,4::361 Kz:: 2 1079902 12.366710 306.398532 -0.011472

-0.251855 0.039920 0.785492 -0.465651 -0.839449 -0.033568

0.006191 -0.001367

1.868073 6.201577

0.584303 0.088254

ORB.ENERGY

2.539719



7.566786

42.637544

8'EE 21991097

0.176380 0.817367 0.075592 -0.027276 0.008371

-0.079867 -0.394208 0.408703 0.626768

0.021626 0.104543 -0.118847 -0.213388

0.000484

-0.003942 -0.092299 -0.062132 0.395629 -0.234219 -0.370055 0.498812

-0.2:;933

243.106702

-0.001736

40.459857

F BASIS,ORBITALS

VALUES -5.3::435 0.702995 0.571337

-1.121745 1.729852 3.384466 0.744876 1.862526

IF 4F 4F

AND EXPECTATION -0.8::151 0.897267



1.000753 1.410842



2.557781 6.050068

12.046226 6.273493 3.125454

VALUES

0.147577 0.590850 0.441828

0.115979 0.006985 -0.ooo984

i%%i 01483547

232

Atomic

Data and Nuclear

Data Tablea,

Vol. 26, Nos. 3/4, May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, 2 = 55-B

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE PRDHETHIUH

4F*5

61-1 SYMETRY SPECIES NLWER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

SEXTET H. DOUBLE ZETA

NUCLEAR CHARGE = 61.000000 NO.OF ELECTRONS= 61 VECTOR COUPLING COEFFICIENTS KFFO= -0.25714285714 KFFP= -0.04368253968 TOTAL ENERGY -9654.86822992 S BASIS,ORBITALS ORB.ENERGY CR>



1s 62.212267 IS 40.712532 2s 25 35 35 4s 45 5s 55 6s 6s

POTENTIAL

ENERGY

-19309.72883350

AND EXPECTATION -1580.7::292 0.024879 0.000828 60.461700 7331.501020

0.027799 0.543412

30.649787 26.256999

-ymm;

-0.317260 -0.928421

19.680757 14.517796

-0:011573

-0.035143

0.004850 -0.001336

-0.000719

8.639265 6.263096

4.354910 2.881386 1.721565 1.013657

P BASIS,ORBITALS

0.006157

0.000941

0.000557

-0.000195

-0.000346 0.000151 -0.000043 0.000016

0.000078 -0.000022 0.000008

AND EXPECTATION

-0.02515545061

-0.02292656838

KFF6=

KINETIC ENERGY 9654.86060358

VIRIAL THEOREM -2.00000079

VALUES

-252.8::058 0.106110 0.013215 14.033402 798.093827

0.895342 0.125994

KFF4=

1; 6 0

-56.5&65 0.274778 0.086088 5.273649

170.229663

4s -11.789191 0.624965 0.439837 2.216750 39.222371

5s -1.711083

-0.002100 -0.125320 -0.155888 0.551758 0.179807 -1.012576 0.894521

0.000064 0.049053 0.048665

-0.000267

-0.197424 -0.096388 0.440107 -0.491437

0.363811 -0.001564 0.001992 -0.000314 0.000112

-0.107722 0.676189 0.471500 0.006660 -0.000828

0.056126 0.022200 -0.112672 0.125995 0.039008 -0.240770 -0.047083 0.565532 0.553143

-0.009243 -0.255365 -0.327818

1.140913 0.062428 -1.281210

-0.041593 0.014717 -0.003687 0.001471 -0.000380 0.000141

1.559992 2.732196 0.827868 5.950836

-0.1::3ao 4.955952 27.800729 0.247292 0.441517

-0.012294 -0.016601

VALUES 5P

ORB.ENERGY CR>



-239.3;;570 0.090228 0.009882



265.631747 7653.338704

56.616982 1540.609671

-0.174353 -0.832809 -0.016124 0.006589 0.003176 -0.001364 0.000362 -0.000142

-0.035191 -0.519327



2P 2P 3P 3P 4P 4P 5P 5P

37.792028 26.230356

13.925614 13.155476 9.822823 6.675777 3.970932 2.436014

0 BASIS,ORBITALS ORB.ENERGY

WR**2> WR**3> 3D 3D 40 40

22.940665

13.854694 8.441906 5.253905

14.023152

-50.5:;47* 0.264945

0.081192 5.198761

1.875388 -0.774466 0.074483 -0.011538 0.002110 -o.o00757

AND EXPECTAT ION VALUES 40 -39.6::211 -5.233446 0.690605 0.236511 0.065663 0.551704 1.902655 5.077228 31.913707 6.436935 45.161095 259.240552

0.199487 0.811690 0.042300 -0.007058

-0.091997 -0.384971

-9.4!!139

0.643193 0.469489 2.118805 12.832343 323.641062

-0.011112 -0.254035 0.261602 0.540040 -0.546535 -0.744957

-0.019658 0.002802 F BASIS,ORBITALS ORB.ENERGY


-1.004391 1.765462 3.530992 0.726768

1.752495 38.277717 -0.004028 -0.087177 -0.062749 0.376389 -0.287357 -0.260838 0.652528 0.493436 AND EXPECTATION -0.5::976 0.872251

0.918294



1.427837

2.593178

4F 4F

VALUES

6.049339

9.065155

0.425588

0.719876

4.048605

0.627430 0.528368

233

Atomic

Data and Nuclear

Data Tables.

Vol. 26. Nos. 3/4. May/.luly

1881

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 61-2 PROMETHIUM

4F*5

SEXTET H. TZ OUTER SHELLS

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 61.000000 NO.OF ELECTRONS= 61 VECTOR COUPLING COEFFICIENTS KFFO= -0.25714285714 KFFL= -0.04368253968 TOTAL ENERGY -9655.07728650 S BASIS,ORBITALS ORB.ENERGY

4**2>

1s 62.258729 1s 41.318800 2s 30.971253 25 3s 35 4s 4s 5s 5s 6s 6s 65

26.684975 18.781546

14.679599 8.898218 6.709508 4.628982 3.115470 2.130784

1.382909 0.897341

P BASIS,ORBITALS ORB.ENERGY



AND EXPECTATION -1580.7&77 0.024879 0.000828

0.106111 0.013215

14.033279

7331.531521

798.069370

0.890638 0.130095

-56.5::288 0.274794 0.086098 5.273239 170.205122

-0.076054 0.060087

0.025066 0.536468 -0.176240 -1.056365

-0.008939 -0.250294 -0.396359

-0.012096

-0.044513

0.006757

0.014013

-0.001925

-0.002154

0.144855 -1.343168 -0.052531

0.001405 -0. oDo509 0.000277 -0.000122 0.000067 -0.000023

0.001557 -0.000523 0.000270 -0.000117 0.000063 -0.000022

AN0 EXPECTATION -239.4;;895 0.090229 0.009882

14.023065

0.019806 -0.004661 0.002262 -0.000896 0.000472 -0.000160

-50.6;!896 0.264963

0.081202 5.198421

-9.4::538 0.642861 0.468979

2.119986 12.847589

-0.184120

-0.038324

-0.013602

-0.825379

-0.518984

-0.251893

0.045385 -0.058500

2.065591 -0.989852

-0.048788

4.491096 2.993467

1.967195

ORB.ENERGY *R>

23.755169

14.256391 9.379826 6.514508 4.314703

0.011187 -0.003268

0.001269 -0.DDD793 0.000262 AND EXPECTATION -39.6::210 0.236562 0.065683 5.076535

31.910117

: 0

i 0

: 0 5

VIRIAL THEOREM -2.00000210

39.264028

-0.001901 -0.123003 -0.193572 0.582154 0.268402

-1.100098 0.745216 0.506583 0.011248 -0.000564 o.wo431

-1.7k65 1.552836 2.706399 0.832126 6.025593 0.000392 0.047700 0.070862

-0.219547 -0.131210 0.477988 -0.401162 -0.224869 0.565234 0.583339 0.033596 -0.004560

-0.000197

0.001079

0.000065

-0.1::312 4.948020 27.785160 0.247928 0.443270

-0.000111 -0.012331 -0.018562 0.057117 0.034576 -0.125332 0.106746 0.062165

-0.185695 -0.135906 0.260011 0.578549 0.320644

VALUES

26.109513 13.924578 13.152473 10.815458 7.024489

D

-0.02292656838

-y;&v: 0: 439453 2.217857

1.189935

37.542513

265.628808

P

VALUES

-252.8::092

60.461679

KFR=

KINETIC ENERGY 9655.05698554

56.609412 1540.315871

0 8ASIS.OR8ITALS

3D 30 40 4D 4D

ENERGY

-19310.13427204

-0.02515545061

7653.162719

2P 2P 3P 3P 4P 4P 5P 5P 5P

POTENTIAL

KFF4=

1: 6 0

0.099441 -0.005839

O.Wl573 -0.DDO810 o.ODO24O VALUES

324.241956

0.913979 -0.460186 -0.878732 -0.044635 0.008564 -0.002044 F BASIS,ORBITALS

-5.2:!664 0.690465 0.552097

ORB.ENERGY CR>



1.904054 6.446122

259.330661

45.214656

0.164378 0.822365 0.077764 -0.020061 0.004524

-0.072972 -0.399770 0.326293 0.646993

-1.0;!722 1.755436

3.494221 0.731850 1.781566 38.994755 -0.004454 -0.088175 -0.142213 0.479235

-0.220109 -0.372002 0.402231 0.617775 0.148807 AND EXPECTATION 4F -0.6iiI945 0.909986 1.043462



1.410498



2.585063 6.224218

4F 4F 4F

12.019530 6.233438

3.010094

VALUES

0.161531 0.588546 0.444862

0.180946

234

Atomic

Data and Nuclear

Data Tables.

Vol. 26. Nos. 314. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE PROMETHIUM

D*lF*4

61-3

SEXTET K. DOUBLE ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 61.000000 NO.OF ELECTRONS= 61 VECTOR KDDO= KFFO= JDFO= KOF3=

COUPLING COEFFICIENTS -1.80000000000 KDD2= 0.05714285714 KFFP= -0.06746031746 -0.35714285710 0.0 JDFP0.00952380952 0.02492457038 -0.07936507937 KDF5= TOTAL ENERGY -9654.83753665

S BASIS,ORBITALS ORB.ENERGY CR>

1S 1S 2s 25 35 3s 45 4S 55 55 LS 6S

62.223024 40.850916 30.703757 26.372779 19.625546 14.534575 8.621954 6.285006 4.413626 2.952708 1.788552 1.051654

P BASIS,ORBITALS ORB.ENERGY


37.895351 26.257102 13.871468 12.688179 10.206866 6.824909 4.065338 2.527959

D BASIS,ORBITALS ORB.ENERGY

qt**3>

3D 3D 4D 4D 5D 5D

23.358377 14.034625 8.828319 5.715888 3.265087 1.703561

POTENTIAL ENERGY -19309.66105738

AND EXPECTATION

KDM= KFF4= JOH=

0.05714285714 -0.02912239276 -0.00108225108 KINETIC ENERGY 9654.82352074

-253.1:%34 0.106116 0.013216 14.032597 798.007258

-56.8::288 0.274798 0.086099 5.273130 170.197351

0.894267 0.126938 -0.079211 0.063596 -0.011411 0.004905 -6.001387 0.001005 -0.000380 0.000167 -0.000047 0.000017

0.027197 0.541732 -0.284563 -0.957309 -0.037232 0.006996 -0.000886 0.000686 -0.000248 0.000101 -0.000028 0.000010

d

D 6 2 1

: 40

-0.00334261698 -0.21428571428

VIRIAL THEOREM -2.00000145

-12.1::403 8E% 21224492 39.511681

-1.8655179 1.520558 2.591903 0.851847 6.369995

-0.1;;043 4.733966 25.395857 0.259954 0.503745

-0.009151 -0.254211 -0.347367 1.155060 0.074053 -1.288061 -0.043116 0.01611B -0.004122 0.001651 -0.000417 0.000150

-0.002071 -0.125231 -0.166436 0.561377 0.188747 -1.022783 0.907258 0.351385 -0.002231 0.002209 -0.000339 0.000116

0.000079 0.050552 0.054929 -0.208337 -0.103226 0.459244 -0.514228 -0.112772 0.707751 0.447531 0.005242 -0.000441

-0.000285 -0.013125 -0.018944 0.061110 0.024855 -0.121934 0.136630 0.043379 -0.267225 -0.033332 0.577811 0.540258

VALUES

-239.7::703 0.090234 0.009883 14.022450 265.610278 7652.730531

-50.9::767 0.264967 0.081202 5.198195 56.605591 1540.257236

4P -9.763796 0.640586 0.465436 2.127913 12.940496 326.722045

5P -1.131646 1.705386 3.287979 0.754683 1.906647 42.109482

-0.171193 -0.835694 -0.015227 0.005169 0.003369 -0.001334 0.000366 -0.000146

-0.034421 -0.519286 1.725072 -0.645706 0.096615 -0.011641 0.002118 -0.000772

-0.011003 -0.254870 0.362869 0.478836 -0.526577 -0.802343 -0.021949 0.003184

-0.004090 -0.091486 0.015200 0.335425 -0.292460 -0.311781 0.675121 0.476876

AND EXPECTATION

E

VALUES

-1581.0::309 0.024879 0.000828 60.461564 7331.482358

AND EXPECTATION

KFF6= KDFl=

S 12 6 0

VALUES

F BASIS,ORBITALS

-39.9:!785 0.236542 0.065676 5.076425 31.906389 259.237274

-5.5::137 0.685743 0.543866 1.915879 6.518234 45.817512

-0.2;:274 2.494766 7.248241 0.515420 0.594566 3.111444

0.181346 0.820440 0.055791 -0.011696 0.002327 -0.000728

-0.082266 -0.398818 0.509720 0.625944 0.026480 -0.003424

0.020734 0.107913 -0.172470 -0.140250 0.528699 0.629021

235

ORB.ENERGY



4F 4F

Atomic

9.275611 4.261457

Data and Nuclear

AND EXPECTATION

VALUES

-O.B::533 0.835785 0.837817 1.477194 2.751317 6.541106 0.417248 0.719047

Data Tables.

Vol. 26, Nos. 314. May/July

196

A. D. MCLEAN

and R. S. MCLEAN

Rootbaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE PRCMETHIUW

O*lF*4

SEXTET

61-4

K. TZ OUTER SHELLS

SYMETRY SPECIES NUH8ER OF BASIS FUNCTIONS= NUH8ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 61.OOOOOO NO.OF ELECTRONS= 61 VECTOR COUPLING

KWP-

KFFO= JDFO= KDF3=

KFM= JOM= KDF5=

-0.35714285710 0.0 -0.07936507937 TOTAL ENERGY

0.05714285714 -0.06746031746 0.00952380952 0.02492457038

POTENTIAL

-9654.98014995

1s 62.243736 1s 41.045379 2s 2s 3s 35 4s 45

30.795589 26.537252

19.459391 14.579699 8.688539 6.412981

5s

4.588818

5s 65 6s 65

3.113777 2.125228

1.414988 0.933477

P BASIS,ORBITALS ORB.ENERGY

4**2> WR**2>

2P 2P 3P 3P 4P 4P 5P 5P 5P

37.647900 26.150875

13.933217 13.154045 10.548218 6.984953

4.388197 2.907475

1.858901

0 BASIS,ORBITALS OR8.ENERGY

30

23.297262

30 14.070505 40 8.876738 4D 6.080817 50 4.917209 50 2.803630 50 1.534557

: :

t

1

9

ENERGY

-19309.88119922

AND EXPECTATION

KDOC 0.05714285714 KFFI= JDF4=

-0.02912239276 -0.00108225108 KINETIC

-1581.0&294 0.024879 0.000828 60.461561 7331.501022 8. w2;; -0:080135 0.064383 -0.011702 0.005450 -0.001703 0.001326 -0.000572 O.000307 -0.000138 o.oooo79 -0.000027

ENERGY

0. &I8603 -0.002881

0.001056 -0.000648

o.ow209 AND EXPECTATION -40.0::934

0.236560 0.065683 5.076040 31.899489

-253.25954

THEOREM

-2.WOOO819

-1. a!:541 1.516583 2.578037 0.854378 6.415945

-0.1z935 4.732343 25.437500 0.260288 0.504888

0.000294 0.049989 0.064652 -0.218242 -0.108816 0.465371 -0.481205 -0.165047 0.634795 0.526419 0.020356 -0.002008 0.000363

-0.000133 -0.013327 -0.018260 0.059703 0.029200 -0.126090

-0: 001056 0.000584 -0.000193

-0.001818 -0.124851 -0.177359 0.568491 0.211138 -1.042907 0.868510 0.389496 -0.000868 0.002726 -0.000690 0.000373 -0.ew120

-9.7::338 0.640378 0.465119 2.128661 12.949960 327.080817

-1.1:!287 1.700524 3.272498 0.757549 1.923904 42.532778

-0.012826 -0.253741 y2;;

-0.004406 -0.092258 -0.112600 0.456907 -0.238128 -0.372573 0.502744 0.585193 0.082058

0.274807 0.086104 5.272907 170.183823

0.026355 0.539424 -0.235486

-0.009057 -0.252563 -0.374769 1.175017 0.096069 -1.302232 -0.047458 0.019156 -p;oo~~

-1 .W1359 -0.040450 0.008854 -0.001360 0.001082 -0.ooo439 0.000222 -0.000098 O.OOOO56

-0.000019

-0.037064 -0.519305

1.976590 -0.891759 0.090195 -0.007653

0.001860 -0.ooo984

0.000289

-01467422 -0.857038 -0.035393 0.006966 -0.001587

VALUES

-5.5::338 0.685384 0.543232 1.9167% 6.523706 45.860266

0.181635 0.815760 0.068856 -0.025227

-0.082937 -0.395272 0.463222 0.598519

0.000475

VIRIAL

+4s -12.159748 0.622866 0.436722 2.225215 39.537830

-56.9;:624

0.106117 0.013216 14.032479 797.992133

259.096579

0.008426 -0.w1703

-0.00334261698 -0.21428571428

VALUES

AND EXPECTATION VALUES 2P 3P -239.737994 -50.975632 0.090235 0.264976 0.009883 0.081207 14.022371 5.198059 265.607214 56.601806 7652.498347 1540.027057 -0.180300 -0.828447 0.024777 -0.036566

KFF6= KDFl=

9654.90104927

IS

OR8.ENERGY CR> sR**2>

;

COEFFICIENTS

KOOO= -1.80000000000

S BASIS,oRBITALS

0 1: 6 0

y!uo!m~~ -0:001197

F BASIS,ORBITALS

-0.295!192 2.490821 7.288173

ORB.ENERGY



8’65E:: 3: 181442 E:~;~ -0:134802 -0.204608 0.121568 0.602416 0.474742

236

4F 4F IF

12.384213 6.487721 3.241728

Atomic

Data and Nuclear

0.132145 0.050345 -0.224595 -0.107346 0.302896 0.540992 0.311819

AND EXPECTATION

VALUES

-0.9::843 0.864294 0.927812

1.462883 2.745680 6.711686

0.148977 0.591057 0.438889

Data Tables.

Vol. 26. Nos. 3/4, May/July

1981

A. D. MCLEAN

Roothaan-Hattree-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TABLE SAMARIUM

4F*6

SEPTET F.

62-1

DOUBLE ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 62.000000 NO.OF ELECTRONS= 62 VECTOR COUPLING COEFFICIENTS KFFO= -0.19047619048 KFFP= -0.03597883598 TOTAL ENERGY

POTENTIAL ENERGY -20069.32828024

-10034.66868171 S BASIS,ORBITALS ORB.ENERGY



1S 63.217509 1S 41.287499 2S 2S 3s 3S 4S 4S 5s 5S 6S 65

31.070318

26.719564 20.530513 14.803322

8.775931 6.275112

4.412491 2.912356 1.739526 1.022227

P BASIS,ORBITALS ORB.ENERGY CR>

4**2> 2P 2P 3P 3P 4P 4P 5P 5P

37.889647 26.525401 14.620999 13.654050 9.879705 6.776836

4.033719 2.465626

D BASIS,ORBITALS

-1635.2::259

-262.451914

0.024473

0.104285

0.000801 61.460807

0.012763 14.280459

7575.509225

826.303806

0.896604

0.027754 0.546076 -0.334780

0.124863 -0.083292 0.068157

-0.911806

-0.011797

-0.035628 0.004779 -0.000511 0.000424

0.004343 -0.001210 O.ODD859 -0.000335

-0.000159

0.000145

0.000063 -0.000018 0.000007

-0.000041 0.000016 AND EXPECTATION -248.7:!628 0.088643 0.009536 14.271215 275.052843 8060.970425

-0.191968

AND EXPECTATION

-0.039424 -0.521904 1.229567 -0.108524 0.056585 -0.008384 0.001451 -0.000507 VALUES

-41.5:;931

-5.4:;311

0.231384 0.062821

0.673731 0.525224



5.187169 33.291411 275.947178

1.951013 6.762816 48.491113

23.346337

14.161869 8.645497 5.370711

0.199786 0.811249 0.041414 -0.006659

-0.02453102453 KINETIC

KFF6=

ENERGY

-0.009111

-1.279765 -0.040351 0.014282 -0.003875 0.001528 -0.000397 0.000147

D 4

6 0

i

f

2F 0 6

-0.03145003145

-12.2&08 0.612046

-0.257560 -0.338765 1.156717 0.058412

t

VIRIAL THEOREM -2.00000091

10034.65959853

-58.8::222 0.269483 0.082799 5.380142 177.157703

1;

0.421896 2.265290 40.987565

5s -1.746022 1.534286 2.643981

0.841592 6.144978

-0.001930 -0.126862 -0.155215 0.551970 0.171094 -1.003598 0.924463 0.336367 -0.004595 0.002644 -0.000460 0.000163

-0.000074 0.049473 0.045566

-0.193048 -0.091897 0.432507 -0.504267 -0.086410

0.679210 0.464144 0.006288

-0.000741

-0.1&28

4.906971 27.267781 0.249778 0.449011 -0.000236 -0.012290 -0.016025 0.054982 0.020939 -D.llDOD6 0.128717 0.032643 -0.239306 -0.043114 0.565333 0.552984

VALUES

-52.7:!684 0.259628 0.077963 5.306345 58.945562 1633.043868

-0.817510 0.014277 -0.022361 0.005222 -0.002090 0.000508 -0.000195

KFFC

VALUES 2s

ORB.ENERGY

4**2>

30 3D 40 40

AND EXPECTATION

of Tables

-0.092579

-0.387192

-92554 0.629229 0.449402 2.167175 13.421100 344.872289 -0.012800 -0.256480

O.llDllO 0.684955 -0.561597 -0.718751 -0.018938 0.002782 F BASIS,ORBITALS ORB.ENERGY



-1.0&88 1.737916 3.423880

0.738119 1.804782 40.087224 -0.004675 -0.087038 -0.078709 0.384120

-0.291100 -0.242556 0.652420

0.491874 AND EXPECTATION -0.5::449 0.841942 0.855802

1.478747

4F 4F

VALUES

2.778759 6.698815 0.429349

9.339009 4.183035

0.715903

0.633450 0.524163

237

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Nos. 314. May/July

19El

A. D. MCLEAN and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TABLE SAKARIIR4

4F*6

SEPTET

62-2

F. TZ OUTER SHELLS

SYMIETRY SPECIES NMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 62.OOWW NO.OF ELECTRONS= 62 VECTOR COUPLING COEFFICIENTS KFFO= -0.19047619048 KFFZ= -0.03597883598 TOTAL ENERGY -10034.92707994

S BASIS,ORBITALS OR$.ENERGY

4**2>

IS 63.246604 1s 41.722323 25 25

31.339323 26.989813

POTENTIAL

ENERGY

-20069.84032991

AN0 EXPECTATION -1635.2;:799 0.024473

0.012763 14.200317 826.279795

7575.533005 0.893698

0.025794

0.127199

0.541162

-0.077763 0.061933

-0.232732

3s 19.278612

-0.012379

3s 4s 4s 5s 5s 6s 6s 65

0.006623 -0.001863 0.001364 -0.ooo499 0.000267

-0.04OBO6 0.011851 -0.001735 0.001275 -0.000434 O.OW219 -0.OOW95 O.WW52

14.973972 9.030175 6.780986 4.699245 3.149321

2.139393

-0.000117

1.385629 0.900242

0.000065 -0.OWO23

P BASIS.ORBITALS

-1.007203

-O.OOOOlB

AND EXPECTATION

KFN=

-0.02453102453 KINETIC

ENERGY

6 0

-0.03145W3145

KFF6=

VIRIAL

10034.91324997

S

15

THEOREM

-2.00000138

VALUES

-262.4::398 0.104286

O.OOOBOl 61.460789

of Tables

-5B.9%51 L%:3 51379679 177.123324

-12.22496 0.611757 0.421476 2.266549 41.036462

-0.008589 -0.254473 -0.374075

1.178428

-0.001959 -0.124907 -0.185737 0.580788

-1.339847

0.256916 -1.093845

-0.053050 0.020777 -0.005173 0.002498 -0.WlW5 o.WO540 -0.WOlB6

0.777163 0.475662 0.010533 -0.wo750 0.000575 -0.ooo295 o.ow102

0.135215

-1.7&48

1.526188 2.615253 0.846576 6.233998 o.wo410 0.048182 0.067206 -0.217472 -0.125757 0.472695 -0.417042 -0.203640 0.571655 0.576897 0.031001 -0.004040

o.ow915

-0.&7 4.898172 27.244314 0.250446 0.450520

-0.wo119 -0.012332 -0.017507 0.056117 0.032765 -0.122697 0.109882 0.055909 -0.185692 -0.130745 0.269545 0.576881 0.312623

VALUES 5P

ORB.ENERGY *R>


37.848422

26.479196 14.259463 13.906142 10.642102 7.095443 4.570464 3.036827'

1.994415

D BASISJMBITALS z-ENER6Y 30 3D 4D 4D

4D

24.24B347 14.570783 9.506386 6.514884 4.278377

-24&309 0.088644 0.009536 14.271122 275.050725 BO61.000709

-52.8;:267 0.259648 0.077974 5.305848 58.935783 1632.823413

-9.ts741 0.628874 0.448866 2.168520 13.430770 345.548187

-0.040753 -0.521267 2.869020 -1.767249 0.076320 -0.006758 O.Wl730 -0.000872 o.ooo259

-0.014363 -0.254472 -0.697796 1.526755 -0.459965 -0.839936 -0.039442 0.006717 -0.001560

-0.194482 -0.816279

0.1314BB -0.141941 0.010435 -0.003707 O.Wl390 -0.oooB49 0.000280 AND EXPECTATION -41.6;!573 0.231427 0.062842

5.186401

VALUES

F BASIS.ORBITALS

0.162556 0.825577 0.074972 -0.019429 0.004572

-0.072372 -0.404052 0.362385

1.839300 40.946299 -0.004653 -0.088473 -0.484338 0.800461 -0.217055 -0.349082 0.406738 0.613678

0.149257 AND EXPECTATION

VALUES

-0.6&44 0.877194

1.952726 6.774368 48.567475

3.381090 0.744101

~~~-ENER6y 0.969469

-5.5::768 0.673498 0.525429

33.287896 276.073886

-1.043097 1.726286



1.461820



2.772167 6.893117

4F 4F 4F

0.644664 0.149729

238

12.326130 6.424702

0.164446 0.590509

3.107294

0.439165

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Nos. 3/4, May/July

1961

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

TABLES.

Atomic Wave Functions, Z = 55-92

Basis-Set Expansions

See page 207 for Explanations

TABLE SAWARIUW D*lF%i

SEPTET

62-3

J. DOUBLE ZETA

SYWETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED WELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 62.000000 NO.OF ELECTRONS= 62 VECTOR COUPLII COEFFICIENTS KDDO= -1.8OOOOOOOOOO KDD2KFFO= -0.25714285714 KFF2= JDFP= JDFO= 0.0 KDFSKDFJ- -0.06857142857

ORB.ENERGY CR>



IS 1s 2s 2s 3s 3s 45 4s 5s 5s 65 6s

63.226919 41.419305 31.124641 26.820460 20.339907 14.822226 8.790528 6.357895 4.486509 2 -993734 1.809868 1.061562

P BASIS,ORBITALS

0.01904761905 0.01023233089

POTENTIAL

TOTAL ENERGY

-10034.60257729 S BASIS.ORBITALS

0.05714285714 -0.04368253968

ENERGY

-20069.18244726

AND EXPECTATION

-1635.5:;215 0.024473 O.OW8Dl 61.460675 7575.491767

0.027192 0.544483 -0.303687 -0.939934 -0.037155 0.005839 -0.wo711 0.000568 -0.wo212 0.000085 -0. WOO24

0.125627 -0.082722 0.067444 -0.011648 0.004577 -0.001308 0.000948 -0.000368 O.WO161 -0.000045 0.000016

0.000009

AND EXPECTATION

KDD4= KFF4= JDN-

0.05714285714 -0.02515545061 -0.00115440115

KINETIC

KFMKDFl=

ENERGY

1; 6 0

Fl 2SD 02F d

1

5

-0.02292656838 -0.15428571428

VIRIAL

10034.57986997

THEOREM

-2.00000226

VALUES

-262.7:;551 0.104290 0.012764 14.279678 826.218524

0.895684

of Tables

-59.2:;903 0.269503

0.082810 5.379617 177.124517 -0.009036 -0.256443 -0.356445

1.169795 0.069475 -1.286647 -0.042081 0.015527 -0.004110 0.001631 -0.000412

0.000149

-12.5::491

0.610218 0.419233 2.272935 41.279109 -0.w1902 -0.126789 -0.166037 0.562769

0.182717 -1.018481 0.921314 0.339795 -0.w3711 0.002520 -0.WO408 0.000139

5s -1.902301 1.495629 2.508524 0.865844 6.575862 -0. woo43 0.050952 0.052455 -0.205087 -0.099924 0.453886 -0.518963 -0.101863 0.705723 0.446715 0.005321 -0.000455

-0.1!:724 4.687982 24.916131 0.262489 0.511740 -0.000260 -0.013102 -0.018509 0.060192 0.023735 -0.119535 0.136890 0.039768 -0.263436 -0.032632

0.576193 0.542215

VALUES 4P

-249.0~~511 0.088649 0.009537

*l/R**2,

14.270525 275.034512 8060.820695

5.305701 58.933847 1632.850032

-0.179821 -0.828207 -0.w2080 -0.007632 0.004935 -0.001733 0.000443 -0.000174

-0.036341 -0.521708 1.675624



38.234389

26.643026 14.208076 13.003798 10.341534 6.940075

4.137890 2.564301 0 BASIS,ORBITALS ORB.ENERGY

3D 3D 4D 4D SD 5D

-53.1:!364

ORB.ENERGY
23.785025 14.347314 9.032069 5.833297 3.318363 1.723750

0.259649 0.077973

AN0 EXPECTATION

30 -41.9ji822 0.231413 0.062833 5.186387 33.284387 275.953921 0.181033 0.820755 0.054638 -0.011129 0.002226 -0.000693

-0.587102 0.090068 -0.011401 0.002076 -0.000751

-10.139766 0.626779 0.445673 2.176132 13.529834 348.025461

d739 1.678564 3.186978 0.766483 1.963659 44.099473

-0.011534

-0.004261

-0.257416

-0.091588 0.014385

0.356732 0.484723 -0.539934 -0.786086 -0.020872 0.002947

VALUES

-5.7::835 0.669183 0.518065 1.964006 6.844531 49.163521 -0.082408 -0.401479 0.518760 0.619656 0.025520

-0.003247

0.332089 -0.296625 -0.298492

0.671942 0.478962 F BASIS,ORBITALS

-0.2;:910

ORB.ENERGY

2.458885 7.049332 0.523152 0.611844 3.257131 0.020405 0.107586

AND EXPECTATION -0.8:;550

0.809421

4**2>

0.786204



1.525576



2.933570

4F 4F

9.540638 4.387969

VALUES

7.195622 0.421110 0.715484

-0.174148 -0.133872 0.529290

0.628547

239

Atomic

Data and Nuclear

Data Tables,

Vol. 28. Nos. 3/4. May/July

1981

A. D. MCLEAN and R. S. MCLEAN

Rootham-Hartree-Pock

Atomic Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE SAMARItB!

D*lF"5

SEPTET J.

62-4

TZ OUTER SHELLS

SYMTRY SPECIES NMER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

RUCLEAR CHARGE = 62.000000 RD.OF ELECTRONS- 62 VECTOR KDDD= KFFO= JDFO= KDF3=

COUPLIN6 COEFFICIENTS -1.80000000000 KDD2= 0.05714285714 KFFP= -0.04368253968 -0.25714285714 0.0 JDF2= 0.019D4761905 KDFS0.01023233089 -0.06857142857

TOTAL ENERGY -1W34.78871512

S BASIS.ORBITALS Mf.ENERGY

4**2>

1S 63.260641 1s 41.719475 25 25 3S 3s 45 45 5s 55 6S 6S 65

7575.517477

0.128913

0.025849 0.541070 -0.208854

0.063551

-1.028624

-0.012096 0.005999

8.855780 6.477451

-0.W2W2 0.001747 -0.001251 0.002252 -0.001658 o.OODo55 -0.ODOO18

3.002808

3.137912 1.631568 0.966717

38.169408 26.596478

14.070298 13.375942 10.995985 7.174284 4.471261 2.937890

1.877681

D BASIS,ORBITALS ORB.ENERGY

4**2>

24.259878

14.594348 9.528225 6.592324 4.863047

2.829186 1.558548

826.199557

0.892490

19.689265 14.939522 4.651199

0.104291 0.012764 14.279544

0.000801 61,460663

-8%E -O:Wl765 0.001536 -0.001024 0.001776 -X%E -0:000014

ARD EXPECTATION -249.1:!484 0.088650 0.009537

14.270439 275.032459 8060.817205

0.05714285714 -0.02515545061 -0.Wll5440115

-59.2::461 0.269514 0.082816 5.379335

177.107888

-0.009146 -0.253453 -0.379413 1.178850 0.124945 -1.326314 -0.052596 0.024276 -0.011706 0.018755 -0.013525 o.ODO3B8 -0.000127

58.928719 1632.565094

348.483234

13.541956

-0.182843

-0.037164

-0.012749

-0.826299 0.042866 -0.055415

-0.522218 2.457543 -1.386973

-0.256074 -0.017285

0.106955

-0.002885 0.001025

-0.007206 0.001758

0.000207

O.&O281

AND EXPECTATION

-41.9::679 0.231435 0.062842 5.185939 33.280402 275.958224 0.161371 0.824669 0.080161 -0.023062 0.006468 -0.001812 o.ow531

3F 0

1

5

-0.02292656838

VIRIAL THEOREM -2.00000328

4s -12.613534 0.610021

5s

-1.920163 1.490856

0.418951 2.273801 41.313021 -0.002056

-0.125190 -0.183760

0.576192 0.234746

-1.067881 0.883571 0.377628 -0.006731 0.013763 -0.009073 0.000172 -0.000050

2.492080 0.868962 6.633499 0.000409 0.049804 0.067416 -0.220815 -0.118748 0.474192

-0.487610 -0.153488 0.646562 0.662610

-0.143924 0.007638 -0.001730

-0.1!:679 4.698793 25.147166 0.262464 0.511280

0.000289 -0.013959 -0.011933 0.051532 0.038471 -0.134221 0.148235

0.018939 -0.140793 -0.490402 0.427552 0.661308 0.403735

VALUES -10.1:!821 0.626526 0.445299 2.177074

-0.000629

:

:

KDFl= -0.15428571428

KINETIC ENERGY 10034.75575853

-53.1;257 0.259660 0.077979 5.305504

0.010144

KFF6=

;

VALUES

-262.8::269

-1635.5:347 0.024473

-0.079664

ORB.ENERGY CR>

30 3D 4D 40 5D 5D SD

AND EXPECTATION

31.477962 27.091044

P BASIS.ORBITALS

2P 2P 3P 3P 4P 4P 5P 5P 5P

POTENTIAL ENERGY -20069.54447366

KDDC KFF4= JDF4=

D 1: 6 0

-0.ooD932

0.894215 -0.477383 -0.873719 -%E

-0:001963

VALUES

-1.1:!232

1.672501 3.166818 0.770059 1.985492 44.647041 -0.004332 -0.092438 -0.178111 0.534787 -0.242820 -0.377454 0.505634 0.585626 0.077953 F BASIS,ORBITALS

AND EXPECTATION

VALUES

40

-5.822076 0.668774 0.517409

1.965220 6.852266

49.231543 -0.072715 -0.405366

0.343935 0.695657 0.119979 -0.000895 0.000967

-0.3::543 2.446761 7.034043 0.528250 0.625689 3.355216

0.019316 0.106368 -0.100636 -0.222304



-0.9::197 0.836438 0.869324 1.511466



7.384636

ORB.ENERGY

4**2>

4F 4F 4F

2.929163

12.685420 6.676510 3.335843

0.151746 0.592085 0.435078

0.118309 0.596417 0.470148

240

Atomic

Data and

Nuclear

Data Tables.

Vol. 28, Nos. 3/4. May/July

1961

A. D. MCLEAN

Roothan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

2 = 55-92

TABLES. Basis-Set Expansions See page

207 for

TABLE EUROPIUM

4F*7

Explanations

63-1

OCTET S. OOUBLE ZETA

SYWIETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 63.000000 NO.OF ELECTRONS= 63 VECTOR COUPLING COEFFICIENTS KFFO= -0.14285714286 KFFP= -0.03809523810 TOTAL ENERGY -10423.20415781 S BASIS,ORBITALS ORB.ENERGY CR>

1s 1s 25 2s 3s 35 4s 45 5s 5s 65 65

64.227890 41.994447 31.506336 27.248740 21.024470 15.108155 8.982601 6.431771 4.500892 2.962234 1.763156 1.032955

P BASIS,ORBITALS ORB.ENERGY

CR**&?> 2P 2P 3P 3P 4P 4P 5P 5P

38.421599 26.965480 14.811114 14.270520 10.044413 6.887914 4.106626 2.501012

0 BASIS,ORBITALS ORB.ENERGY

4**2>

30 30 4D 40

23.801647 14.487267 8.869856 5.501044

POTENTIAL ENERGY -20846.41586005

AND EXPECTATION

of Tables

KFN=

-0.02597402597

KFF6=

KINETIC ENERGY 10423.21170224

1; 6 0

ii :

2F

i

07

f

-0.03330003330

VIRIAL THEOREM -1.99999928

VALUES

-1690.6:;275 0.024081 0.000775 62.459950 7823.525026

-272.2;:384 0.102520 0.012333 14.527654 855.015022

-61.2;;782 0.264394 0.079699 5.486512 184.215220

-12.6:;496 0.599778 0.405207 2.313268 42.769144

-1.7::215 1.510335 2.563115 0.854721 6.331519

-0.1:;576 4.860696 2;.;;;;65;

0.897281 0.124010 -0.086317 0.071529 -0.011941 0.004290 -0.001197 0.000842 -0.000322 0.000139 -0.000040 0.000015

0.027154 0.547132 -0.329286 -0.916241 -0.036864 0.004830 -0.000543 0.000441 -0.000163 0.000064 -0.000018 0.000007

-0.008864 -0.258693 -0.367818 1.188219 0.062655 -1.284610 -0.040496 0.014074 -0.003723 0.001465 -0.000381 0.000142

-0.001743 -0.127764 -0.166456 0.564180 0.175883 -1.010893 0.916807 0.345717 -0.003847 0.002463 -0.000423 0.000151

-0.000170 0.049534 0.048105 -0.194722 -0.093596 0.432853 -0.497226 -0.090503 0.672091 0.470934 0.007033 -0.000903

-0.000223 -0.012192 -0.017022 0.055547 0.021053 -;. ym;

AND EXPECTATION

-54.9E302 0.254527 0.074927 5.413714 61.317934 1729.178415

4P -10.168793 0.616036 0.430832 2.214876 14.014933 366.796671

5P -1.036025 1.712319 3.325507 0.748876 1.854375 41.860869

-0.194512 -; . y;;g

-0.039474 -0.525006 1.549806 -0.426638 0.056712 -0.008679 0.001520 -0.000528

-0.012788 -0.258629 -0.241798 1.035784 -0.571101 -0.706782 -0.017511 0.002375

-0.004651 -0.086922 -0.301830 0.603014 -0.291907 -0.233678 0.648319 0.495640

AND EXPECTATION

0:033611 -0.234403 -0.045912 0.562256 0.557266

VALUES

-258.3:!529 0.087113 0.009208 14.519368 284.647826 8483.934853

-0:050022 0.005563 -0.002238 0.000542 -0.000206

0:456351

F BASIS,ORBITALS

-43.5:!798 0.226483 0.060165 5.296970 34.697166 293.360083

VALUES 40 -5.707727 0.657861 0.500884 1.998753 7.092654 51.942262

0.197965 0.812250 0.041506 -0.006474

-0.091905 -0.390495 0.633465 0.525858

4F 4F

ORB.ENERGY


241

AN0 EXPECTATION 4F -0.617597 0.813489 0.798917 1.529614 2.970170 7.390497

9.617553 4.321438

VALUES

0.432019 0.712757

Atomic

Data and Nuclear

Data Tables.

Vol. 26. Nos. 314, May/July

198’

A. D. MCLEAN and R. S. MCLEAN

Atomic WaveFunctions,Z = 55-92

Roothaan-Hartree-Fock

TABLES. Basis-Set Expansions See page 207for Explanations of Tables

TABLE 63-2 EUROPM

4F*7

OCTET S. TZ OUTER SHELLS

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 63.000000 NO.OF ELECTRONS= 63 VECTOR COUPLING COEFFICIENTS KFFO= -0.14285714286 KFFP= TOTAL ENERGY

POTENTIAL ENERGY -20846.99504736

-10423.51371930 S BASIS,ORBITALS OR8.ENERGY

1s 64.278262 1s 42.664817

AND E (PECTATION VALU IS -1690.6 I5259 -272.3: !4081 0.10 i-E I0775 0.01 6214 i9925 14.52 7823.5 i7384 854.98

K

25

31.746781

-0:a

35 2s 3s 4s

20.414985 27.793047

4::

15.224157 9.146275

-8::

45 55 5s 6s 6s 6s

6.759314 4.810382 3.230398 2.252173

1.450379 0.927079

P BASIS,ORBITALS ORB.ENERGY CR>

WR**2>
2P 2P 3P 3P 4P 4P 5P 5P 5P

38.192115 26.842207

14.864151 13.903984 10.843911 7.210552 4.576296 3.004826

1.955372

-0.03809523810

12333 !8316 I6902 15247

11642 11252

-;*; KJ520 o:ooo279 -0.000123 0.000062 -0.000021

AND EXPECTATION -258.3:!061 0.087114 0.009208

ORB.ENERGY



3D 30

24.558725

14.838395 40 9.664556 4D 6.574319 4D 4.283531

1368 1355 -0.15 1759 -1.07 I947 -0.04 i385 o.oa 1802 -0.00 ,634 0.W ,258 -0.W I490 0.000250 -0.000108 0.000054 -0.000018

-0.008457 -0.253333 -0.477298 1.275000 0.121309 -1.321415 -0.049282 0.019145 -0.005319 0.002521 -0.000996 0.000488 -0.000161

-0.001323 -0.125617 -0.220566 0.608846 0.230319 -1.060536 0.825818 0.432473 0.003430 0.001744 -0.000339 0.000173 -0.000056

0.000133 0.048235 0.078143 -0.224550 -0.111207 0.452644 -0.436695 -0.181851 0.558259 0.585240 0.038574 -0.004294 0.000996

-10.2:!774 0.615632 0.430236 2.216443 14.035523 367.558651

5P -1.061009 1.699393 3.278561 0.755720 1.894433 42 a879534

-0.015229 -0.256783 -0.041461 0.882778 -0.482327 -0.829923 -0.036380 0.006507 -0.001559

-0.004982 -0.088426 -0.107265 0.427204 -0.229057 -0.336719 0.440150 0.603977 0.123915

1728.867761 -0.043019 -0.523953

1.395276

-0.283546

0.068498 -0.w5020

O.Wl192 -0.000573 0.000168 VALUES

30 -43.5 i2204 0.2 !6528 0.0 i0187 5.2 16103 34.6 I1413 293.435455

-5.7i381 0.657597 0.501066 2.000628 7.105332 52.025928

0.166547 0.824203

-0.074494 -0.405820

0.069799 -0.017197 0.004063

8%::: .

-0.1!:650 4.850745 26.729348 0.252885 0.457644 -0.000020 -0.012292 -0.019671 0.056878 0.029096 -0.116834 0.114889 0.048451 -0.176832 -0.139286 0.229711 0.582375 0.350224

VALUES

8483.590619

0 BASIS,ORBITALS AN0 EXPECTATION

THEOREM

-2.WOOO311 5s -1.810695 1.501330 2.531685

5.413199

0.011882

VIRIAL

4s -12.734171 0.599464 0.404762 2.314706 42.824491

61.307008

-0.003968 O.Wl403 -0.000852 0.000286

KINETIC ENERGY 10423.48132805

-0.03330003330

-61.3;829 0.264413 0.079710 5.485998 184.182186

284.642608 -0.204473 -0.807803 0.065027 -0.074717

KFFC=

i982 !522 !334 '473 1900

-55.0:!667 0.254548 0.074938

14.519245

-0.02597402597

iS

0.02 0.53

‘1746 .1558

KFN=

1: 6 0

F BASIS,ORBITALS

AND EXPECTATION

VALUES

40

0.387590 0.639504 0.133153

ORB.ENERGY CR>

IF

12.631188

4F 4F

6.615517 3.207438

242

-0.7&06 0.846496 0.902326

1.512955 2.964431 7.601490 0.167090 0.592102 0.433797

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Nos. 3/4. May/July

198

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page

207 for

TABLE EUROPIUM

O*lF*6

OCTET H. OOUBLE

Explanations

63-3

ZETA

SYMiETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 63.000000 NO.OF ELECTRONS= 63 VECTOR KDOO= KFFO= JOFO= KDFS=

COUPLING COEFFICIENTS -1.80000000000 KDO2= 0.05714285714 -0.19047619048 KFFL= -0.03597883598 0.0 JOF2= 0.01587301587 -0.05079365079 KDF5= -0.01180637550

TOTAL ENERGY -10423.07714913 S BASIS,ORBITALS ORB.ENERGY CR>

1s 1s 2s 2s 35 35 4s 4s 5s 5s 65 65

64.229809 41.915317 31.624804 27.238936 21.023675 15.115631 8.967056 6.449348 4.562044 3.037661 1.832113 1.072078

P BASIS,ORBITALS ORB.ENERGY



2P 2P 3P 3P 4P 4P 5P 5P

38.629196 27.050055 14.456062 13.523142 10.566179 7.083401 4.207535 2.598790

0 BASIS,ORBITALS ORB.ENERGY



30 30 40 40 50 50

24.208085 14.658922 9.235872 5.946678 3.353198 1.728764

POTENTIAL ENERGY -20846.14570234

AND EXPECTATION

of Tables

KDO4= KFH= JON=

0.05714285714 -0.02453102453 0.00072150072

KFF6= KOFl=

KINETIC ENERGY 10423.06855321

1: 6 0

-0.03145003145 -0.11428571430

VIRIAL THEOREM -2.00000082

VALUES

-1690.9:;496 0.024081 0.000775 62.459818 7823.502929

-272.6:;771 0.102526 0.012335 14.526878 854.933546

-61.6:;375 0.264413 0.079709 5.486008 184.183144

4s -13.021193 0.598029 0.402709 2.320874 43.065046

55 -1.940628 1.472002 2.430720 0.879494 6.778564

65 -0.179632 4.639680 24.415937 0.265248 0.521306

0.897201 0.124436 -0.085031 0.069849 -0.011986 0.004341 -0.001251 0.000905 -0.000357 0.000155 -0.000043 0.000016

0.027424 0.548138 -0.325979 -0.921256 -0.036625 0.004816 -0.000548 0.000457 -0.000175 0.000069 -0.000019 0.000007

-0.009117 -0.258922 -0.349151 1.168367 0.067419 -1.287222 -0.041541 0.015165 -0.004107 0.001621 -0.000411 0.000148

-0.001832 -0.128430 -0.157531 0.555968 0.179990 -1.016977 0.928947 0.334143 -0.004672 0.002721 -0.000453 0.000155

-0.000116 0.051368 0.047228 -0.199066 -0.098173 0.449871 -0.519949 -0.095251 0.701993 0.448053 0.005610 -0.000513

-0.000252 -0.013103 -0.017344 0.058651 0.023020 -0.117716 0.136270 0.037655 -0.259906 -0.032872 0.575169 0.543759

AND EXPECTATION

VALUES

-258.6:!043 0.087118 0.009209 14.518710 284.625799 8483.229075

-55.3::386 0.254546 0.074936 5.413116 61.306504 1728.940846

-10.5::044 0.613684 0.427325 2.223813 14.125449 370.050432

5P -1.170051 1.653231 3.093014 0.777926 2.019415 46.102293

-0.186561 -0.822246 0.010656 -0.019920 0.005781 -0.001920 0.000474 -0.000185

-0.037553 -0.524377 1.905625 -0.811111 0.085828 -0.010440 0.001887 -0.000682

-0.011966 -0.259502 0.273104 0.568856 -0.538606 -0.785251 -0.020926 0.003017

-0.004455 -0.091391 -0.061988 0.405495 -0.294703 -0.292822 0.669336 0.480340

AND EXPECTATION VALUES 30 40 -43.903524 -6.032331 0.226512 0.653592 0.060177 0.494346 5.296183 2.011533 34.689685 7.174759 293.354620 52.631910 0.180843 0.820953 0.053503 -0.010525 0.002098 -0.000652

-0.082556 -0.403888 0.527332 0.614016 0.024325 -0.003129

F BASIS,ORBITALS -O.2itbD4 2.445578 6.984454 0.525938 0.616277 3.319042 0.019816 0.105894 -0.173639 -0.125308 0.527738 0.630384

243

AND EXPECTATION

ORB.ENERGY

-0.9;:816 0.784337 0.738409 1.574255 3.122404 7.894572

4F 4F

Atomic

9.812923 4.519718

Data end

VALUES

0.423808 0.712793

Nuclear

Data Tables.

Vol. 26, Nos. 3/4, May/July

198’

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE EUROPIUH

D*lF*6

63-4

OCTET H. TZ OUTER SHELLS

SYMIETRY SPECIES NUN8ER OF BASIS FUNCTIONS= NUM9ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 63.WOOOO NO.OF ELECTRONS= 63 VECTOR COUPLING

COEFFICIENTS

KDW= -1.80000000000 KFFO= -0.19047619048 JOFO= KDFJ=

KWP= KFFL= JDFP= KDFS=

0.0 -0.05079365079 TOTAL ENERGY -10423.30589030

S BASIS,ORBITALS ORB.ENERGY



1s 64.242540 IS 42.204173 2s 2s 35 3s 4s 4s 5s 5s 6s 6s 6s

31.606861 27.380220 20.498548 15.158451 9.055289

6.584109 4.7347%

3.191804 2.208133

1.449322 0.944693

P BASIS,ORBITALS ORB.ENERGY

‘l/R>

2P 2P 3P 3P 4P 4P 5P 5P 5P

38.708248 27.044283 14.380032 13.380457 11.305780 7.310422 4.572252 3.012176

1.952425

D BASIS,ORBITALS ORB.ENERGY

4**2> *l/R**3>

30 3D 4D 4D 50 5D 5D

24.002633

14.637092 9.172938 6.149343 5.088434

2.891229 1.574586

0.05714285714 -0.03597883598 0.01587301587 -0.01180637550

POTENTIAL ENERGY -20846.50805022

AND EXPECTATION -1690.9::521 0.024081 0.000775 62.459810 7823.509098

0.026224 0.544742 -0.280786 -0.961405 -0.038589 0.007258 -0.001040 0.000838 -0.000356

-Ez -0:012033

0.005149 -0.001561

0.001202 -0.000540

0.000291

0.000180 -0.000080

-0.OW131

0.000071

0.000043 -0.OOOo14

-0.000024 AND EXPECTATION -258.6;:932

0.087119 0.009209

14.518578

-55.4;;830 0.254558 0.074942

5.412877 61.300750

8483.700829

1728.659591

-0.184940 -0.824592 0.038141

-0.037038 -0.525347 2.086451

-0.051509

-1.025250

0.011848 -0.003052

0.119035 -0.007350

-0.OW686

0.000229

0.001862 -0.WlW4

0.ooo309

AND EXPECTATION VALUES 3D 40 -43.952275 -6.073851 0.226533 0.653128 0.060186 0.493585 5.295661 2.012834 34.679459 7.182913

293.129283 0.186825 0.813602

0.061691 -0.022644

0.008391 -0.001573 0.000437

:

: 1

d

s

KOOC 0.05714285714 KFH= JDF4=

-0.02453102453 0.0007215W72

KFF6=

-0.03145003145

KDFl= -0.11428571430

KINETIC ENERGY 10423.20215993

VIRIAL THEOREM -2.00000995

-61.6::596 0.264424

0.079715

4s -13.067312 0.597807 0.402399

5s

-1.960929 1.466580 2.412406

5.485698 184.161467

2.321902 43.104413

ii.883187

-0.008679 -0.257067 -0.389945

-0.001589 0.579610

0.000156 0.050610 0.063829 -0.218012

0.204830

-0.105550

1.204134 0.085436 -1.300880 -0.045122 0.017472 -0. w5293 0.002526 -0.001025 0.000536 -0.000178

-0.127625 -0.181508

-1.045982 0.889484 0.376453 -0.005399 0.004254

-0.001295 0.000662 -0.000216

6.847910

0.461900 -0.488602 -0.149094

0.641343 0.516742 0.018819 -0.000949 0.000067

-0.1:;524 4.638817 24.472428 0.265538 0.521568 -0.OOW61 -0.013324

-0.017218 0.058004 0.028303 -0.123462 0.132979 0.042980 -0.218062 -0.107030 0.292875 0.557209

0.309815

VALUES

284.626186

0.001101

D

;

VALUES

-272.6::572 0.102527 0.012335 14.526702 854.908095

0.895860 0.125182

1; 6 0

52.699509 -0.086303

-0.398019 0.521383

0.568357 0.065212 0.009248 -0.001516

-10.56!998 0.613407 0.426920 2.224896

-1.1:!324

14.139565 370.568125

2.045683 46.768182

-0.012551

-0.004220 -0.092610

-0.258450

0.112219 0.795879 -0.513101 -0.869684 -0.036611 0.007378 -0.W1776

1.646119 3.069189 0.782184

-ooG%:: -0:259065

-0.372071 0.493776 0.585449 0.090081 F BASIS,ORBITALS

-0.2:!472 2.431024

ORB.ENERGY CR>

4**2>

6.957816 0.531924

el;R**3>

0.632733 3.437469 0.022528 0.101712 -0.147890

4F 4F 4F

12.980195 6.863833 3.433768

AND EXPECTATION

VALUES

-0.9:;899 0.809907

0.815049 1.560295 3.118750 8.099437

0.154549 0.592742 0.431207

-0.190383 0.135329 0.589900 0.484478

244

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Nos. 3/4, May/July

19El

A. D. MCLEAN and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE GADOLINIUH

O*lF*7

NONET D. DOUBLE

64-l SYWETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

ZETA

NUCLEAR CHARGE = 64.000000 NO.OF ELECTRONS- 64 VECTOR COUPLING COEFFICIENTS KDDO= -1.80000000000 KDDP= 0.05714285714 KFFO= -0.14285714290 KFFP= -0.03809523810 JDFO= 0.0 JDFP= 0.0 KDF3= -0.03809523810 KOF5= -0.04329004330 TOTAL ENERGY

POTENTIAL

-10820.35870095 S BASIS.ORBITALS ORB.ENERGY CR>



1s 65.194134 1s 41.724278 2s 32.190308 25 35 3s 45 45 55 5s 65 6s

27.064266 21.665054 15.380330

AND EXPECTATION

IS -1747.291341

KINETIC ENERGY 10820.33446160

191.371910

0.029889

-0.009691

-0.461428 -0.810963 -0.025430

0.001943 0.000015

0.004349

0.000074 -0.000032 0.000008 -0.000002 0.000001

0.000016 AND EXPECTATION

-64.0::506 0.259514 0.076781 5.592330

884.162450

0.561096

-0.013395 0.000889 -0.000362 0.000156 -0.000043

P BASIS,ORBITALS

0.100819 0.011926 14.774195

0.066040

6.508002 4.633786 3.081677

KFFCKDFl-



2P 2P 3P 3P 4P 4P 5P 5P

-57.6::621 0.249644 0.072075

14.766955 294.384686 8920.316799

5.520397 63.723311

1828.708768

-0.195769

-0.039631

-0.814095 0.022670

-0.526558

13.946356

-0.030571

10.412875 7.103236 4.246303 2.616377

0.006074 -0.002235 0.000537 -0.000206

-0.650822 0.072464

AND EXPECTATION

ORB.ENERGY



-45.9::713 0.221819 0.057690



5.405879 36.122999 311.464824

24.651930 14.976565 9.420937

6.043901 3.356115 1.708163

0.179871 0.821811 0.052770

-0.010179 0.002010 -0.000630

t

21

07

-0.266870 -0.223903 1.072123 0.036690 -1.277514 -0.039989

0.014349 -0.004074 0.001600 -0.000405 0.000146

-13.470131 0.586419 0.387279

-1.9~~521 I .449369 2.357259

-0.1::019 4.584985 23.852147 0.268493 0.533932

2.368322 44.869004

0.892948 6.980634

-0.002164 -0.132454 -0.095894 0.507781 0.161777

0.000014 0.052653 0.023682

-0.000288 y;m&

-0.179162 -0.090597 0.443795

0:053125 0.020747 -y;;

-0.523374 -0.086254 yw;

0:034914 -0.257461

-1.009840

0.942239 0.324333 -0.006774 0.003203 -0.000557

-0.033205

0.000191

0:006026 -0.000585

0.574179 0.545264

VALUES

38.967841 27.430174 14.851610

0 BASIS,ORBITALS

30 30 4D 40 50 5D

-268.3:!446 0.085638 0.008897

2F

VIRIAL THEOREM -2.00000224

4P ORB.ENERGY CR>

:

-0.03330003330 -0.08571428570

4s

0.902397 0.120592 -0.081535

-0.001234

0.05714285714 -0.02597402600 0.0

:

VALUES

-282.5::837

0.023701 0.000751 63.458985 8075.482845

9.136942

1.857022 1.084651

ENERGY

-21640.69316255

KDD4= KFF4= JDF4=

S 12 6 0

1.761994

-10.894202 0.601252 0.410263 2.270977 14.726665 392.677136 -0.012161 -0.262593 0.290672 0.530029

-0.011494

-0.574191 -0.726401

0.002084 -0.000745

-0.017040 0.002211

VALUES 40

-6.279112

-0.2;!961 2.468347 7.133136 0.520749 0.599962 3.240683

-0.082429 -0.405940

0.018765 0.102050

0.605280 0.022344 -0.002998

3.005088 0.789180 2.074878 48.122865 -0.004512

-0.091681 -0.045941 0.374017 -0.309572 -0.254328 0.676565

0.469603 F BASIS,ORBITALS

0.638874 0.472457 2.058482 7.508807 56.227281

0.539181

5P

-1.190735 1.629095

ORB.ENERGY CR>

4F 4F

10.075802 4.650431

AND EXPECTATION

VALUES

-0.9::718 0.760670 0.694655

1.622900 3.316251 8.630946 0.426893 0.709586

-0.170930 -0.111879 0.523542 0.635332

245

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Nos. 3/4. May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Reetkaan-Hartree-Fock

Atomic Wave I%m.tims, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations TABLE GAWLINIUR

O*lp7

NONET 0.

64-2

TZ OUTER SHELLS

SYMETRY SPECIES NUUBER OF BASIS FUNCTIONS= NUUBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 64.OOWOO NO.OF ELECTRONS= 64 VECTOR KWO= KFFO= JDFO= KOF3=

COEFFICIENTS KW2= 0.06714286714 -0.14286714290 KFFb -0.03809623BlO 0.0 JDFP= 0.0 -0.03809623BlO KDFS= -0.04329004330 TOTAL ENERGY

S BASIS.ORBITALS ORB.ENERGY CR>

c1/RH2>

1S 65.227750 IS 42.518204 32.038467 27.581762 21.120867 15.427581 9.232377

6.691009 4.750673

3.178931 2.122258

1.396314 0.928038

P BASIS,ORBITALS ORB.ENERGY

4**2>

POTENTIAL

ENERGY

-21641.22544704

ANU EXPECTATION

;

;

t

:

E

0

7

-1747.3::643 0.023701 o.WO751 63.458973 8075.503491

-282.6::327 0.100820

0.898984 0.122400 -0.084477 0.069577 -fiOi2531 0.004935 -0.001464

0.027136 0.550610 -0.356173 -0.895720

0.011927 14.773999 884.125558

-0.034191 0.005267

O.WlO90

-8%E -0:000214 0.000103

-0.000467 O.OW244 O.OWO66 -0.000024 AND EXPECTATION -268.38iB71 0.085639 0.008898 14.766827 294.382048 8920.392078

5:591938 191.341378 -0.008750 -0.261180 -0.343131

1.171928 0.066745

-1.293017 -0.043165 0.016958 -0.004603 0.002146 -Ez::

-o:OW18C

-57.7&38 0.249659 0.072083 5.520065 63.716422 1828.366542

4P

11.141626

0.089722 -0.100260 0.011034

2.651308 -1.558555 0.090341

4P 5P 5P 5P

7.374471

-0.003422

O.Wll81 -0.000720

o.ooo239

-KE: -0: 001123 0.000347

-10.9:;556 3%::; 21272205 14.743264

393.342761 -0.013564

311.356874

24.868691

0.169577

15.126307 9.735095 6.669790 5.163362 2.896065

0.822084 0.071522

1.557709

-45.9&02 0.221847 0.067702 5.406252 36.114647

-;.0g;;; .

-0.001520 0.000143

VIRIAL THEOREU -2.00000425

4s -13.522802 0.586178 0.386946 2.369475

5s

44.914264

-2.003312 1.443421 2.337470 0.897133 7.060346

-0.1:;919 4.586160 23.938672 0.268681 0.533263

-0.001673 -0 *129757 -0.157378 0.562318 0.190803 -1.038380 0.897196 0.370109 -0.004556 0.003617 -0.w1074 0.000608 -0.OW210

O.WW5B 0.051412 0.051393 -0.206607 -0.100984 0.457598 -0.495284 -0.132589 0.665854 0.490125 0.012014 -0.000147 -0.000188

-0 .OW103 -0.013348 -0.015042 0.056170 0.025988 -0.120855 0.132556 0.040582 -0.229961 -0.082781 0.350941 0.534724 0.265997

-6.326689 0.638370 0.471663 2.060133

7.519685 56.312985 -0.077167 -0.408003 0.421823 0.637059 0.101666 0.004750 -0.00065B

-1.2::936

1.620986 2.977679 0.794067 2.105282 48.916481

-0.260702

-0.004573 -0.092665

-~%X~

-0.245926 0.589635

-0: 501717 -0.832716 y303;:;

-0.252169 -0.346684 0.505473

-o:w1339

D BASIS.ORBITAlS ARB EXPECTATIOR VALUES 30 all ORB.ENERGY cR*2,

-0.03330003330

KIJFl= -0.08571428570

VALUES

14.684899

1.951995

-64.0:512 pm;:

-0:000010

-0.040247 -0.526933

3.032421

KFFL=

KINETIC ENERGY 10820.58972166

-i*Ef

-0.197504 -0.813441

4.619183

0.05714285714

-0.02597402600 JDFC 0.0

-0.000111

38.947387 27.392260 14.11uo7

KW4= KFF4=

VALUES

2P 2P 3P 3P

30 30 40 40 50 5D 5D

1: 6 0

COUPLING

-1.80000000006

-10820.63572539

25 25 3s 3S 4s IS 5S 55 6S 6S 65

of Tables

EEE . F BASIS,ORBITALS

AND EXPECTATION

VALUES

AF

-gi85~

-1.035794 fEENERGY 0.7B4620

71088677 0.627875 0.619677

0.764694

3.382617

0.019392 0.099870 -0.113068 -0.199430 0.121495 0.587110 0.491901

246

4F IF 4F

*l/R>

1.609405

*l/R**3>

3.314631 8.858027

13.2817% 7.054735 3.535997

Atomic

Data and Nuclear

0.156792 0.593311 0.427661

Data Tables,

Vol. 26, Nos. 314, May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE GADOLINIUM

4F*8

SEPTET F.

64-3

DOUBLE ZETA

SYMETRY SPECIES NUMER OF BASIS FUNCTIONS= NUH8ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 64.OOOWO NO.OF ELECTRONS= 64 VECTOR COUPLING COEFFICIENTS KFFO= -0.10714285710 KFF2= -0.02023809520 TOTAL ENERGY -10820.20543158 S BASIS.ORBITALS ORB.ENERGY

1s 1s 2s 2s 3s 3s 45 45 55 5s 6s 6s

65.212334 42.350 !67 31.931 !98 27.427 112 21.459 104 15.390 153 9.182 100 6.565 127 4.582 .64 3.006 i47 1.785 98 1.043 184

P 8ASIS.OR

iITALS

ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P

38.758745 27.318407 15.990903 15.180944 9.908173 6.923122 4.173286 2.534177

D BASIS,ORBITALS ORB.ENERGY

3D 30 4D 40

24.239847 14.806574 9.088723 5.630404

POTENTIAL ENERGY -21640.40483353

AND EXPECTATION

KFF4=

-0.01379870130

KFFB=

KINETIC ENERGY 10820.19940195

1; 6 0

-0.01769064270

VIRIAL THEOREM -2.00000056

VALUES

-1746.9;:234 0.023701 0.000751 63.459105 8075.513237

-282.2k36 0.100814 0.011925 14.774890 884.226652

-63.6&11 0.259494 0.076770 5.592888 191.408246

-13.1;65251 0.587871 0.389322 2.361790 44.610181

5s -1.815905 1.485690 2.481151 0.868854 6.539669

-0.lfS202 4.813558 26.260209 0.254633 0.463784

0.900377 0.121073 -0.085100 0.070604 -0.012569 0.004369 -0.W1200 0.000833 -0.WO315 O.OW135 -0.owo39 O.OWO15

0.027860 0.552566 -0.402407 -0.853035 -0.032294 0.003785 -0.OW342 o.WO304 -0.OOo112 O.WOO42 -0.WOO12 0.000005

-0.008832 -0.262635 -0.321646 1.157943 0.047493 -1.281524 -0.039651 0.013412 -0.003499 0.001373 -0.000357 0.000133

-0.001801 -0.129819 -0.144982 0.551093 0.169583 -1.014203 0.916267 0.349117 -0.003758 0.002429 -0.000421 0.000150

-0.000167 0.050103 0.039327 -0.187954 -0.091698 0.432830 -0.495332 -0.089809 0.669902 0.472186 0.007260 -0.000946

-0.000230 -0.012213 -0.014786 0.053600 0.020157 -0.108080 0.123946 0.033149 -0.230915 -0.046077 0.560335 0.559805

AND EXPECTAT ION VALUES -268.&44 0.085634 0.008896 14.767575 294.405807 8921.051211

-57.2::074 0.249623 0.072065 5.521026 63.735658 1828.994643

-10.5:!897 0.603212 0.413142 2.263233 14.629821 389.910637

5P -1.053373 1.685613 3.224493 0.760681 1.911116 43.864199

-0.204798 -0.807136 0.050689 -0.055622 0.005650 -0.002619 0.000636 -0.000238

-0.042041 -0.527425 0.162492 0.971178 0.050811 -0.009774 0.001686 -0.000571

-0.014206 -0.259946 -0.550734 1.318743 -0.599695 -0.649028 -0.015196 0.001909

-0.005205 -0.086503 -0.312358 0.596124 -0.299356 -0.203088 0.647189 0.495361

AND EXPECTATION

VALUES

-45.5&64 0.221789 0.057676 5.406685 36.130730 311.470696

-5.9::337 0.642432 0.477752 2.047384 7.436201 55.605023

0.196875 0.812760 0.041317 -0.006247

-0.091644 -0.393559 0.635337 0.525638

F BASIS,ORBITALS ORB.ENERGY

CR**& 4F 4F

247

AND EXPECTATION

VALUES

-0.5::948 0.793203 0.760990 1.571510 3.138308 8.031351

9.846383 4.408514

0.438445 0.708305

Atomic

Oata and Nuclear

Data Tables.

Vol. 26, NWI. 3/4. May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Rootban-Hartrec-Fock

TABLES.

Atomic Wave Functions, Z = 55-92

Basis-Set Expansions

See page 207 for Explanations

TABLE BAWLINIUM

4F*8

SEPTET

64-4

F. TZ OUTER SHELLS

SYMIETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 64.OOOOW NO.OF ELECTRONS= 64 VECTOR COUPLING COEFFICIENTS KFFO= -0.10714285710 KFF2= -0.02023809520 TOTAL ENERGY -10820.58279240

S BASIS.ORBITALS OR8.ENERGY CR>

CR**&

1s 65.238476 IS 42.694191 25 32.158928 2s 3s 35 4s 4S 5s 5s 65 6s 6s

27.732204

20.697110 15.481161 9.342356 6.846641 4.870825 3.256527 2.247873

1.448541 0.928721

P BASIS,ORBITALS ORB.ENERGY


39.363016 27.559397 14.344264 12.771042

11.987808 7.482347

4.695135 3.075578 1.996749

0 BASIS,ORBITALS ORB.ENERGY

4**2>

30

24.940978

30

15.126381

40 40 40

9.770806 6.595823 4.295626

POTENTIAL ENERGY -21641.11739739

AND EXPECTATION -174$& . D.WD751 63.459080 8075.532306

0.011926 14.774678 884.196004

0.897911

0.026408 0.548593 -0.307716 -0.940994 -0.036056 0.007300

-0.012426 0.005573 -0.001645 6.001225 -0.ooo509 0.000269

-0.WlW9

O.OWO62

o.OW786 -0.OW304 O.WO150 -0.WW65 O.WDO34

-0.Woo21

-0.WWll

-0.WO119

AND EXPECTATION

-57.3:;565 0.249644 0.072077 5.520387 63.724235

8921.739539

1828.874747

-0.181993

-0.035938

-0.826764 0.023388 -0.041652

-0.527129 2.363350

-0.002551

0.000936 -0.WD58D

O.OW197 AND EXPECTATION -45.6::959 0.221835 0.057698 5.405733 36.123323 311.517134

0.168079 0.824606 0.066690 -0.016826 0.004143

-0.01379870130 KINETIC

d

-0.01769064270

KFF6=

ENERGY

i

VIRIAL THEOREM -2.00000445

10820.53460499

-63.7:%68

0.259514 0.076781 5.692300

191.368659

-13.2&74 0.587522 0.388836 2.363446 44.675612

-0.008734

-0.259615 -0.365716

-1.8::116

-0.001672 -0.128590

-0.900149

-0.171684 0.573922 0.216759 -1.062833 0.838606 0.426401 0.000552 0.002665 -0.000706 0.000360 -0.000119

4P -10.637714 0.602754 0.412484 2.265112 14.654288 390.692252

-1.082809 1.670620 3.170128 0.768763 1.958747 45.078855

-0.011557 -0.259795 0.239560 0.820309 -0.657228 -0.881704 -0.042969 0.008754 -0.002218

-0.003676 -0.089029 -0.044538 0.479988 -0.327405 -0.359847 0.427336 0.610172 0.130080

1.188162 0.090245

-1.309586 -0.046377

0.017119 -0.004769 0.002229

-0.000882 0.000445

-0.lE394

1.475404 2.445816 0.875612 6.664161

4.801837 26.209300 0.255449 0.465031

0.000263 0.049190 0.059630 -0.210671 -0.106656 0.453359 -0.443108 -0.173673 0.571428 0.573893 0.034726 -0.004087 0.000947

-0.OOOD61

-0.012392 -0.014976 0.053006 0.027542 -0.115733 0.115178 0.046033

-0.179355 -0.131201 0.243082 0.579351

0.339178

VALUES

-268.1:!396 0.085635 0.008897 14.767418 294.405584

0.016003

KFF4=

1: 6 0

VALUES

-282.3:;537 O.lDO816

0.123258 -0.082528 0.067257

of Tables

-1.476988 0.309706 -0.012655 0.003528

-0.001971 O.OW638 VALUES

F BASIS,ORBITALS

-6.04&51 0.642074 0.477744 2.049549

ORB.ENERGY

CR**&

-0.075691

AND EXPECTATION

4F 4F 4F

248

VALUES

-0.6::315 0.826340

(l/R**32

7.451093 55.711930 -0.407907 0.423276 0.624075 0.114893

5P

EZE 31132834 8.263972

0.173539

12.853128 6.748649 3.248895

0.593402 0.429177

Atomic

Data and Nuclear

Data Table-a. Vol. 26. Nos. 3/4. May/July

1961

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE TERBIUM

4F*9

SEXTET H. DOUBLE

65-1

ZETA

SYWETRY SPECIES NUMBER OF BASIS FUNCTIONSNUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 65.000000 NO.OF ELECTRONS= 65 VECTOR COUPLING COEFFICIENTS KFFO- -0.07936507930 KFFP- -0.01348226530 TOTAL ENERGY -11226.08048246 S BASIS,ORBITALS ORB.ENERGY

1s 1s 25 2s 35 3s 4s 4s 5s 5s 6s 6s

66.302557 44.515100 31.733884 29.392715 21.946100 15.753896 9.390507 6.753854 4.664905 3.050468 1.806977 1.052958

P BASIS,ORBITALS ORB.ENERGY

4**2>

2P 2P 3P 3P 4P 4P 5P 5P

39.743019 27.977135 15.080847 13.958779 10.650190 7.179707 4.251515 2.570751

0 BASIS,ORBITALS ORB.ENERGY CR>

30 30 40 40

24.683205 15.127889 9.302702 5.755344

POTENTIAL ENERGY -22452.15528866

KFF4=

-0.00776402800

KFFC=

KINETIC ENERGY 11226.07480620

1; 6 0

-0.00707610140

VIRIAL THEOREM -2.00000051

AND EXPECTATION -lBO4.2;:203 0.023333 0.000728 64.458300 8331.584349

VALUES 2s -292.429137 0.099164 0.011537 15.022233 913.907942

-66.1;;772 0.254776 0.074002 5.699187 198.733079

-13.5is923 0.576532 0.374490 2.409815 46.467672

5s -1.851091 1.462631 2.405691 0.882446 6.741016

0.892980 0.126045 -0.140789 0.127969 -0.011022 0.003977 -0.001112 0.000769 -0.000280 0.000121 -0.000035 0.000013

0.021599 0.536725 0.060142 -1.273739 -0.053916 0.008480 -0.001327 0.000946 -0.000333 0.000137 -0.000039 0.000015

-0.006606 -0.254393 -1.075205 1.873665 0.103612 -1.307329 -0.042148 0.014433 -0.003627 0.001433 -0.000377 0.000141

-0.000499 -0.126317 -0.492035 0.878943 0.203634 -1.033773 0.901784 0.362383 -0.001812 0.001942 -0.000320 0.000115

-0.000765 0.048659 0.151214 -0.291777 -0.104799 0.438771 -0.487031 -0.094604 0.667165 0.474552 0.007479 -0.000980

-59.6::230 0.244907 0.069366 5.628296 66.199449 1932.536392

-10.9::566 0.591036 0.396692 2.311132 15.250802 413.503830

-1.Oii534 1.660808 3.132001 0.771871 1.964395 45.777673

-0.036292 -0.531065 1.719899 -0.613065 0.076942 -0.011346 0.002080 -0.000735

-0.010339 -0.264759 0.380326 0.451142 -0.598166 -0.715947 -0.017057 0.002274

-0.003738 -0.087721 0.003996 0.314456 -0.308091 -0.229108 0.643564 0.499412

AND EXPECTATION -277.9::103 0.084204 0.008600 15.015815 304.334551 9373.820847 -0.188775 -0.820165 0.008709 -0.016822 0.005087 -0.OOlBD7 O.OOO436 -0.000166 AND EXPECTATION

-O.l!:761 4.769037 25.787053 0.257018 0.471093 -0.000097 -0.011744 -0.047561 0.083977 0.023390 -0.108722 0.120674 0.034070 -0.227211 -i . ;;I~; 01562474

VALUES

VALUES

-47.6;!706 0.217291 0.055342 5.516282 37.591980 330.297809

-6.2::142 0.627918 0.456503 2.095319 7.783044 59.392574

0.195569 0.813442 0.041279 -0.006092

-0.091280 -0.396288 0.637574 0.524857

F BASIS,ORBITALS ORB.ENERGY

4F 4F

249

AND EXPECTATION

VALUES

-0.5:;298 0.772664 0.723054 1.615075 3.316188 8.723322

10.082974 4.506398

0.443680 0.704343

Atomic

Data and Nuclear

Data Tables.

Vol. ‘29, Nos. 3/4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE TERBIUM

4F*9

65-2

SEXTET H. TZ OUTER SHELLS

SYMlETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUM8ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 65.000000 NO.OF ELECTRONS= 65 VECTOR COUPLING COEFFICIENTS KFFO- -0.07936507930 KFFP= -0.01348226530 TOTAL ENERGY

POTENTIAL

-11226.52809831 S BASIS.ORBITALS ORB.ENERGY

1s 1s 2s 2s 35 35 4s 4s 55 5s 65 65 65

66.303312 44.173970 32.571390 29.009390 21.530496 15.829420 9.514564 7.003035 4.969695 3.316684 2.280504 1.465166 0.936765

P BASIS,ORBITALS ORB.ENERGY



2P

39.477379

ENElY

-22453.04246266

AND EXPECTATION -1804.3;;335

8331.583969

0.893270 0.126950 -0.098081 0.083613 -0.011431 0.004796 -0.001503 O.Wl133 -0.000464 0.000244 -0.080107 O.WW56 -0.008019 AND EXPECTATION -278.0;:916

0.084206 o.w8601 15.015602 304.330102 9373.808114

-0.1!:062 4.755759 25.722569 0.257920 0.472244

0.022963 0.540445 -0.092673 -1.131938 -0.049221 0.009488 -0.001640 0.001249 -0.000483 0.000242 -0.WO105 0.080055 -0.ww19

-0.007873 -0.254995 -0.605593 1.403737 0.129905 -1.327735 -0.048969 0.018713 -0.005165 0.002403 -0.wo951 0.000481 -0.000162

-0.000924 -0.127105 -0.275093 0.663067 0.233596 -1.065352 0.836125 0.425143 0.003228 0.001619 -0.000288 o.wo147 -0.000048

-0.000094 0.048539 0.094879 -0.239494 -0.112069 0.451195 -0.440513 -0.171675 0.564407 0.578742 0.036514 -0.004508 0.001069

O.OOW27 -0.012115 -0.023622 0.059698 0.028584 -0.114044 0.113346 0.045151 -0.175219 -0.131659 0.241096 0.579983 0.341061

-11 .oL79 0.590553 0.396005 2.313147 15.277814 414.493941

-1.1:;949 1.644104 3.072012 0.781137 2.020212 47.245781

-0.012950 -0.263216 0.141744 0.712067 -0.532900 -0.791800 -0.030580 0.004310 -0.000957

-0.004075 -0.089748 -0.035236 0.356969 -0.249944 -0.313359 0.440327 0.599052 0.129809

VALUES

0.244933 0.059379 5.627682 66.184764 1931.939600 -0.039940

-0.530991 1.584453 -0.474490 0.074329 -0.007655 0.001924

5P 5P

-EE: .

-0.000967 0.000298



30 30 40 40 40

25.353770 15.445063 10.043585 6.782719 4.408082

-47.6&7 0.217342

THEOREM

-2. owoo122

-1.8!:449 1.451260 2.367230 0.890159 6.885413

-0.811279 0.054141 -0.063685 0.011447 -0.003955 0.001399

ORB.ENERGY

VIRIAL

11226.51436435

0.099165 0.011537 15.021969 913.886463

-59.6::428

AND EXPECTATION

ENERGY

: 0 9

-0.00707610140

KFFL-

4s -13.678727 0.576157 0.373977 2.411647 46.541986

-0.200386

0 BASIS,ORBITALS

KINETIC

t

i 0

-66.2::603 0.254798 0.074014 5.698511 198.689631

2P 27.824410 3P 15.268991 3P 14.200109 4P 11.108184 4P 7.415194 5P 4.750199 3.108025 2.024211

-0.OO776402800

E

VALUES

-292.4::551

0.023333 0.000728 64.458266

KFN=

0 1: 6 0

VALUES

-6.3:!927 0.627496 0.456389 2.097787

0.055366 5.515194 37.582148 330.301199

7.800164 59.511948

0.168006 0.824011 0.066083 -0.015828 0.003886

-0.075625 -0.410881 0.416510 0.628840 0.118872

F BASIS,ORBITALS ORB.ENERGY



4F 13.119927 4F 6.907503 4F 3.310776

250

AN0 EXPECTATION 4F -0.681343 0.805148

VALUES

0.821124 1.597657 3.312117

8.982297 0.177557 0.594063 0.426225

Atomic

Data and Nuclear

Data Tables.

Vol. 26. Nos. 3/4, May/July

1981

A. D. MCLEAN

Roothaan-Hat-tree-Fock

and R. S. MCLEAN

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TABLE TERBIUM

D*lF*B

OCTET H. DOUBLE ZETA

NUCLEAR CHARGE = 65.000000 NO.OF ELECTRONS= 65 VECTOR COUPLING COEFFICIENTS KOD2= 0.05714285714 KODO= -1.80000000000 KFFO= -0.10714285710 KFF2= -0.02023809520 JDFO= 0.0 JDF2= -0.01190476190 KDFJ= -0.02857142860 KDR= -0.03246753250 TOTAL ENERGY -11226.15808176 S BASIS,ORBITALS ORB.ENERGY

4**2>

POTENTIAL ENERGY -22452.30560499

AND EXPECTATION -1804.5::688 0.023333 0.000728 64.458171 8331.549021

1s 66.251761 1s 42.707932 25 32.098831

-0.103725

2s 35 3s 4s 4s 5s 5s 65 65

-0.088208 0.002205 -0.OW866 0.000669 -0.000313 0.000133 -0.ooOO37 0.000014

22.034939 24.209895

15.649501 9.214494 6.395868 4.673294 3.104540

1.876160 1.094982

P BASIS,ORBITAL

0.099168 0.011538 15.021575

0.157879

SYMETRV SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION = KOO4= 0.05714285714 KFH= -0.01379870130 JDF4= -0.00054112550

3s -66.508854 0.254797 0.074013 5.698580

198.686803

0.028233 0.558405 -0.594587 -i.163028

-0.007907 -0.268165

0.006751 -0.000765 0.000603 -0.000266 0.000105 -0.000029

0.000011

-0.174522

1.711978 -0.714573 -1.283268 -0.036134

0.012689 -0.004042 0.001526 -0.000383 0.000137

4**2> 2P 2P 3P 3P 4P 4P 5P 5P

40.274499

28.133099 18.854053 15.862787 9.965537 7.175579 4.342734 2.671426

D BASIS.ORBITALS ORB.ENERGY CR>

-59.9;372 0.244926 0.069376 5.627599 66.187500

9374.125845

1932.540976

-0.171720 -0.836032 0.004307

-0.032923 -0.529404

0.003946

0.064550

-0.017546

0.000532 -0.000203

0.003037 -0.001061

AND EXPECTATION

-47.9;!985

4**2>

5.515398

25.040318

15.277259 9.637245 6.162881 3.364220 1.687510

-0.119618 1.237699

-0.002159

0.217325 0.055357

30 3D 40 40 5D 5D

-278.2:!200 0.084206 0.008601 15.015347 304.322748

-0.012395

37.582968 330.268004

0.180949 0.821007 0.051172 -0.009272 0.001776 -0.000560

1: 6 0

P 8 4

D

F

i

i

0

1

8

-0.01769064270 -0.06428571430

VIRIAL THEOREM -2.00000094

-13.9::549

-2.0%12 1.426371 2.283707

0.575146 0.372578 2.416304 46.723761

0.907216 7.200792 -0.001060 0.054104

-0.000016 -0.135712 -0.010313 0.664425 -0.125405

-0.983164 0.988404 0.278288

-0.011809 0.004123 -0.000739 0.000250

-0.022565 -0.195725 -0.007344 0.425332 -0.543810 -0.051714 0.703967 0.435167 0.005117 -0.000380

-0.lii613 4.528970 23.284291

0.271900 0.547069 0.000001 -0.013737 0.000212 0.064130 -0.006712 -0.111350 0.143008 0.024504 -0.258358 -0.026491 0.576073 0.542185

VALUES 4P

ORB.ENERGY

KFF6= KDFl=

KINETIC ENERGY 11226.14752322

913.870152

0.441950

.S AND EXPECTATION

65-3

VALUES

-292.7;:399

0.899133 0.124219

of Tables

-11.293771 0.589159 0.393987 2.318718 15.350961 417.037340 -0.012535 -0.256941 -0.217204 0.953273 -0.557114 -0.658267 -0.018702 0.002798

VALUES -6.5::772 0.624539 0.451586 2.106339 7.856584

60.029912 -0.083047 -0.408217 0.545090 0.602607 0.021145 -0.003052

5P -1.214000 1.603770

2.913098 0.801440

2.138209 50.469666 -0.005057 -0.088105 -0.105633 0.383452 -0.288402 -0.222848 0.663489 0.482383 F BASIS,ORBITALS

-0.2::823 2.503785 7.354247

ORB.ENERGY CR>



AND EXPECTATION -0.9::894 0.743125 0.664064

0.512594



1.663973

0.575385 3.100304



3.490258 9.328004

0.017794 0.097299 -0.164146 -0.101642 0.513363 0.646882

251

4F 4F

10.309621

Atomic

4.739346

Data and Nuclear

VALUES

0.432206 0.706165

Data Tables,

Vol. 26, NOS. 3/4, Mayl~uly

is&

MCLEAN

A. D.

and R. S. MCLEAN

Roothaan-Hatree-Pock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE 65-4

D*lF*8 OCTET H. TZ OUTER SHELLS

TERBIUM

SYMIETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 65.000000 RD.OF ELECTRONS= 65 VECTOR KDDO= KFFO= JDFD= KDFI=

COEFFICIENTS KDD2= 0.05714285714 -0.10714285710 KFFP= -0.02023809520 0.0 JDFP= -0.01190476190 -0.02857142860 KDFL= -0.03246753250 TOTAL ENERGY

S BASIS,ORBITALS

POTENTIAL

ENERGY

-22452.97756916

AND EXPECTATION

KDM= KFF4= JDF4=

CR**& *l/R,

66.282831 43.896973 32.456849 28.776194 21.691917 l5.7B8455 9.450547 6.903821 4.955850 3.342652 2.272059 1.500957 0.972006

P BASIS,ORBITALS ORB.ENERGY


KINETIC

KFR=

d

1

ii

-0.01769064270

KDFl= -0.06428571430

ENERGY

VIRIAL THEOREM -2.00000125

11226.48177725

VALUES

-1804.6:;233

-292.8::383

0.023333 0.000728 64.458150 8331.543633

0.099169 0.011538 15.021365 913.824149

0.895264 0.125210

0.024102 0.543459

-66.5::713 0.254811 0.074020 5.698142 198.663097

1;. pm; 0:639709 0.217586

0.050539 0.085543 -0.235794

-0.548508

-1.052961

-pCMl;;;

-D:W1311

1.355531 0.108928 -1.314844 -0.047002

AND EXPECTATION

-278.3:!083

0.016303 -0.005397 0.002510 -0.w1002

-1.054516 0.875620

0.389734

0.000541 -0.000177

0.069385 5.627002 66.176866 1932.485044

-11.3:;635 0.588813 0.393504 2.320265 15.374007 418.061343

-0.151790

-0.028894

-0.013929

-0.005339

-0.524941

-0.004183 -0.008979

-0.053500 1.163053

4P 5P

7.253808 4.674696

0.004405 -0.002962

0.069639 -0.024841

-0.247560 -0.094465 0.808206 -0.550011 -0.642162

5P 5P

1.934609 3.052791

O.WlW5 0.000187 -0.wo580

0.005694 O.WO893 -0.002923

-0.029913 -0.001654 0.006460

-0.086036 -0.042058 0.309643 -0.269337 -0.249982 0.513046 0.076057 0.576123

VALUES

F BASIS,ORBITALS

ORB.ENERGY CR>

-48.0&4 0.217355 0.055370 5.514700 37.576746 330.290746

-6.6:!262 0.623979 0.450743 2.108349 7.870416 60.145604

-0.265RB4 2.484192 7.318970

25.743801 15.603960

0.154358 0.829D64 0.078694 -0.019924

-0.069164 -0.416689 0.352134 xi p;cJi:

0.016525 0.097cuo -0.090217

4D 10.287512 4D 7.008014 5D 5.109892 2.859005

1.522324

0.005598

-0.001492 0.000444

0.063516 0.028265

-0.121169 0.126800 0.046910 -0.208476 -0.112433 0.284738 0.550693 0.324034

1.594521 2.882412 0.807184 2.174437 51.457229

-0.851238

AND EXPECTATION

-0.000045 -0.013092 -0.023929

5P -1.235758

40.918295

D BASIS.ORBITALS

0.460035

-0.475707 -; .y;:i 0: 542420 0.026202 -0.003291 0.000728

28.382539

22.199499 3P 15.751468 4P 9.782880

-0.109190

-0.1::665 4.527604 23.337658 0.272204 0.546789

VALUES -6D.Oii947 0.244944

0.084207

o.oD8601 15.015266 304.322286 9374.599134

7.297386 0.912183 -0.000112

-0.177947

O.WlO37 -0.OOD431 O.WD215 -0.oooo95 0.000052 -0.000017

461784524 %E -0.000995

0.083398 -; .0&i;;

-o:ooD499 O.DOO263 -0.DOOll7 0.000065 -0.000022

-2.051425 1.419478 2.261126

-0. W7969 -0.257218

-0.097704

-E%

5s

-14.005031 0.574871

2P 2P 3P

5D 5D

:

0.05714285714

-0.01379870130 -0.00054112550

4s ORB.ENERGY

3D 3D

5

s

COUPLING

-1.80000000000

-11226.49579191

1S 1S 2S 2S 35 3s 4s 45 55 55 65 6s 6S

D 1: 6 0

-O:OOD223 0.000502

ORB.ENERGY



0.520687 0.598057 3.266014



AND EXPECTATION IF -1.016331 0.767249 0.733379

VALUES

1.649871 3.488408 9.573419 0.162414

:; 4F

13.508030 7.193210 3.583254

0.593920 0.424233

-0.201390 0.124263 0.583250 0.492326

252

Atomic

Data and Nuclear

Data Tables.

Vol. 26, Nos. 3/4, May/July

IS&

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE DYSPROSIUM

4F*lO

QUINTET

I.

66-l

DOUBLE ZETA

SYMIETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 66.OOOOOD NO.OF ELECTRONS= 66 VECTOR COUPLING COEFFICIENTS KFFO= -0.05714285710 KFFP= -0.01079365080 TOTAL ENERGY -11640.88487864 S BASIS.ORBITALS ORB.ENERGY CR>

IS IS 25 25 3S 35 4S 4S 5S 5s 65 6S

67.256545 44.420450 32.455855 28.996244 22.224018 16.018967 9.622082 6.932422 4.748962 3.095335 1.830982 1.063916

P BASIS,ORBITALS ORB-ENERGY

2P 2P 3P 3P 4P

tF 5P

39.748018 28.188756 15.985610 15.134321 10.688301 7.291630 4.333274 2.610538

0 BASIS,ORBITALS ORB.ENERGY CR>

4**2>

30 30 40 40

25.086345 15.435307 9.515452 5.877459

POTENTIAL ENERGY -23281.80194505

AND EXPECTATION

KFN=

-0.00465958280

KFF6=

KINETIC ENERGY 11640.91706641

1; 6 0

-0.000534BlB70

VIRIAL THEOREM -1.99999723

VALUES

-1862.4::989 0.022976 0.000706 65.457509 8591.553669

-302.7::455 0.097565 0.011167 15.269670 944.129786

-68.6!;654 0.250231 0.071383 5.805379 206.187736

4s -14.042190 0.565708 0.360603 2.457399 48.346410

5s -1.884804 1.440985 2.335942 0.895538 6.936250

-0.1!:243 4.726593 25.338030 0.259337 0.478370

0.899067 0.120688 -0.104110 0.091094 -0.012072 0.004319 -0.OO1174 0.000791 -0.ooo279 o.wo121 -0.0DOO35 0.000013

0.024303 0.546603 -0.284694 -0.951526 -0.042594 0.006311 -0mO861 0.000625 -0.000212 O.WOO86 -0.DOOO25 0.000009

-0.007315 -0.260738 -0.586403 1.413411 0.072143 -1.298063 -0.040771 0.013266 -0.003176 0.001259 -0.000332 0.000124

-0.000996 -0.129369 -0.268208 0.670384 0.191022 -1.037663 0.888685 0.379165 -0.000926 0.001769 -0.000292 0.000106

-0.000569 0.049534 0.076625 -0.221693 -0.101034 0.439459 -0.478572 -0.101898 0.663446 0.478274 0.007869 -0.001050

-0.000145 -0.011870 -0.025942 0.063344 0.021987 -oh107919 0.117496 0.035578 -0.223228 -0.048817 0.554812 0.567191

-61.9:;217 0.240373 0.066820 5.735546 68.706191 2039.478411

-11.3:;551 0.579444 0.381343 2.358472 15.878266 438.139992

5P -1.084551 1.637614 3.046584 0.782607 2.016491 47.740653

-0.042094 -0.533877 1.047848 0.087869 0.050475 -0.006354 0.001062 -0.000354

-0.013511 -0.265616 -0.166305 0.976317 -0.588B68 -0.697940 -0.016851 0.002237

-0.004914 -0.086981 -0.205427 0.505762 -0.294077 -0.220701 0.637143 0.506240

AND EXPECTATION -288.0:;218 0.082820 0.008319 15.264151 314.424888 9840.592862 -0.212053 -0.800476 0.060813 -0.065956 o.w7100 -0.002693 0.000628 -0 .OW235 AND EXPECTATION

VALUES

VALUES

-49.6&17 0.212983 0.053152 5.625686 39.079698 349.831274

-6.4::592 0.614213 0.436890 2.142687 8.133749 63.307793

0.195902 0.812881 0.040692 -0.005762

-0.091649 -0.398254 0.640065 0.523997

F BASIS,ORBITALS ORB.ENERGY

cl/R>

4F 4F

253

AND EXPECTATION 4F -0.559836 0.752423 0.686241 1.659620 3.502406 9.467153

10.335708 4.614776

VALUES

0.447077 0.701715

Atomic

Data and Nuclear

Data Tables,

Vol. 26, Nos. 314. May/July

1881

A. D.

MCLEAN

and R. S. MCLEAN

Rootham-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE DYSPROSIUM

4F*lO

QUIRTET

I.

66-2

TZ OUTER SHELLS

SYMETRY SPECIES NUUBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEH SHELL OCCUPATION =

RUtLEAR CHAR6E * 66.OOOOOO BO.OF ELECTROn+ 66 VECTOR COUPLING COEFFICIENTS KFFO= -0.05714285710 KFFP= TOTAL ENERGY

POTERTIAL ENERGY -23282.79292222

-11641.40707595 S BASIS,ORBITALS ORB.EWERGY




16.186105 9.875270 7.380001 5.100739 3.394623 2.328520

1.488949 0.947206 P BASIS,ORBITALS ORB.ERERGY eR>

4**2> cl/R**3> 2P 2P 3P

39.423344

27.990821 16.038121 3P 15.117255 4P 11.217192 4P 5P 5P 5P

7.582831 4.888008 3.206900

2.094172

0 BASIS,ORBITALS ORB.ENERGY CR>

4**2>



30 3D 40 40 40

25.988906 15.850615

-0.01079365080

ARD EXPECTATION -1862.5::312

El 15:26 944.09

-1.05 -0.04 0.01 -0.00 -0.00

'277 1744 i601 I328 bO27 ,604 163 1394

‘E I199 -0:oa 087 -8::

AND EXPECTATION 2P

-288.099125 0.082822

1121 '567 ,168 ,382 1479

1192 . 8-Z -0.18

0.896583 0.124320 -0.085321 0.069867 -0.012030 0.005656 -0.001680 0.001206 -0.000438 0.000234 -0.000103 0.000054 -0.000018

045 015

VALU :S 3

-62.065161

314.416673 9840.069724

0.240399 0.066833 5.734726 68.689254 2039.157773

-0.227559 -0.788363

-0.048107 -0.531445

0.008319 15.263951

0.111813 -0.117401 0.013315

1.067539 0.064633

0.057126

-0.005048 0.001766

-0.004994 0.001125

-0.WlO44

-0.ooo495 0.000139

0.000348 AND EXPECTATIOR -49.7&80 0.213033

0.053176

VALUES

349.876816

63.455940

0.071981 -0.017119

4.723602

0.004143

KFFC=

ENERGY

-0.00053481870

VIRIAL THEOREM -2.00000182

11641.38584626

-68.7::522 0.250254

0.071396 5.804654 206.142581

-0.071829 -0.415375

0.369849

-14.1:;646 0.565300 0.360054 2.459469 48.431841

-0.008631 -0.258498 y;m~

0:145511 -1.348459 -0.052075 0.018829 -0.004503 0.002138 -0.000848 0.000428 -0.ow145 4P -11.434523 0.578918 0.380609 2.360770

15.909804 439.300757 -0.016943 -0.263630 -0.223769

1.054663 -0.502135 -0.790901 -0.033308 0.004968 -0.w1153 F BASIS,ORBITALS ORB.ENERGY

0.613698 0.436615 2.145526 8.153775

10.447292 7.175039

KINETIC

-6.5::974

5.624538 39.069947 0.160282 0.826701

-0.00465958280

VALUES

-302.d

0.000706 0.022976 65.457474 8591.576723

KFFI-

1: 6 0



-1.9::666

1.428451 2.294181 0.904306 7 * 103031

-0.001388 -0.128875

-0.211293 0.607589 0.262734

-1.105621 0.756954 0.503566 0.010760 -0.000325 o.wo340 -0.wo144 0.000047

-0.000027 -0.012103 -0.018051 0.054508 0.031596 -0.117235 0.101412 0.055926 -0.167951 -0.136689 0.233346 0.582098 0.347809

5P -1.122153

1.619174 2.981122 0 * 793094 2.080304 49.444571 -0.005407 -0.089279 -0.165788 0.472968 -0.231826 -0.313125 0.418275 0.603792 0.147885 ARD EXPECTATION

VALUES

-0.6::279 0.784490



0.781002 1.641591



3.497402 9.740853

4F 4F 4F

0.000105 0.048948 0.072773 -0.220102 -0.125251 0.468037 -0.398474 -0.214653 0.547386 0.593690 0.040642 -0.005142 0.001244

-0.1!:672 4.711896 25.262972 0.260322 0.479333

13.355691

8%:: 0:421214

7.049682

3:369831

0.635740 0.158177

254

Atomic

Data and Nuclear

Data Tables,

Vol. 26, Nos. 9/4. May/July

1991

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE DYSPROSIUM

D*lF*9

SEPTET J.

DOUBLE ZETA

NUCLEAR CHARGE = 66.WOOOO NO.OF ELECTRONS= 66 VECTOR KoW= KFFO= JOFO= KDFJ=

COUPLINS COEFFICIENTS -1.80000000000 KDOP= 0.05714285714 -0.07936507930 KFFL= -0.01348226530 0.0 JOFL-0.01058201060 -0.02116402120 KOFL= -0.02405002400

TOTAL ENERGY -11640.92177192 S BASIS.ORBITALS ORB.ENERGV

4**2>

1s 1s 25 2s 3s 35 4s 45 5s 5s 6s 6s

67.215939 43.478187 32.699441 28.217047 23.029931 15.962962 9.479491 6.683701 4.758354 3.149751 1.900807 1.106796

P BASIS,ORBITALS ORB.ENERGV

4**2>

el/R**3> 2P 2P 3P 3P 4P 4P 5P 5P

39.481824 28.086673 15.601613 15.065336 10.924169 7.417862 4.404295 2.698245

0 BASIS,ORBITALS ORB.ENERGV



30 30 4D 4D 50 50

25.408691 15.569822 9.809707 6.252489 3.372766 1.678333

POTENTIAL ENERGY -23281.79559153

AND EXPECTATION -1862.7&07 0.022976 O.OOD706 65.457373 8591.488977

66-3 SVMETRV SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION = KDO4= 0.05714285714 KFN= -0.007764028W JOF4= 0.000641334W

KFF6= KDFl-

KINETIC ENERGV 11640.87381961

1; 6 0

ii d

s 2F 2 1

0 9

-0.00707610140 -0.04761904760

VIRIAL THEOREM -2.00000412

VALUES

-303.1!;081 0.097569 0.011168 15.269009 944.074927

-69.0:229 0.250248 0.071393 5.804846 206.149907

4s -14.409823 0.564380 0.358800 2.463811 48.610434

-2.0::128 1.404905 2.216207 0.920868 7.413911

-0.1::753 4.481184 22.803451 0.274842 0.558342

0.027787 0.557814 -0.468943 -0.789411 -0.033290 0.002302 -0.000124 0.000168 -0.000072 0.000026 -0.000007 0.000003

-0.008406 -0.267147 -0.326964 1.177645 0.036613 -1.280700 -0.038578 0.013445 -0.003927 O.Wl545 -0.ooo399 0.000144

-0.001473 -0.133070 -0.134066 0.544210 0.160239 -1.008603 0.957999 0.311415 -0.007868 0.003315 -0.000588 0.000199

-0.000405 0.052614 0.030223 -0.181755 -0.090671 0.438798 -0.528869 -0.068142 0.701833 0.438557 0.005288 -0.000380

-0.000185 -01013259 -0,013790 0 1054920 0.020531 -0,113665 04137652 01028877 -0.254696 -0iO28661 0?574808 0.544448

0.903125 0.118380 -0.093155 0.080216 -0.013903 0.003810 -0.001083 0.000774 -0.000322 0.000139 -0.000039 0.000014 AND EXPECTATION

VALUES

-288.3::396 0.082824 0.008320 15.263603 314.398296 9838.824535

-62.3:!515 0.240391 0.066829 5.734867 68.693804 2039.427676

4P -11.689693 0.577664 0.378827 2.366031 15.977455 441.287534

5P -1.234181 1.580787 2.831705 0.812817 2.195214 52.575983

-0.222734 -0.790702 0.118601 -0.123920 0.008573 -0.002947 0.000677 -0.000258

-0.046626 -0.530069 1.923110 -0.796608 0.062858 -0.008348 0.001496 -0.000531

-0.015486 -0.265175 -0.277474 1.104217 -0.559684 -0.740131 -0.018004 0.002432

-0.005806 -0.090862 -0.381435 0.705767 -0.297518 -0.256194 0.666832 0.478927

AND EXPECTATION -50.0%65 0.213012 0.053165 5.624855 39.070855 349.794541

VALUES 40 -6.806265 0.611014 0.432336 2.153532 8.207540 63.962989

-0.2::764 2.506223 7.384666 0.512144 0.571413 3.099171

0.182737 0.819918 0.049361 -0.008642 0.001642 -0.ow521

-0.084300 -0.409064 0.559455 0.591346 0.019249 -0.002824

0.017353 0.094800 -0.164225 -0.090771 0.514479 0.646329

F BASIS,ORBITALS

255

ORB.ENERGV



4F 4F

10.545166 4.835277

AND EXPECTATIDN 4F -0.920553 0.725589 0.633908 1.706231 3.672368 10.071675 0.436918 0.702840

VALUES

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-&tree-Pock

Atomic Wave Functions. Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE DYSPROSIUR

O*lV9

SEPTET

J.

66-4

TZ OUTER SHELLS

SYIMETRY SPECIES NUNBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 66.OOODOO NO.OF ELECTRONS= 66 VECTOR COUPLINB

KO02= 0.06714285714

KFFO= JOFO= KOFJ=

KFF2= JOF2= KDF5=

-0.07936507930 0.0 -0.02116402120 TOTAL ENERGY -11641.32258386

ORB.ENERSY CR>

1s 67.271714 1s 44.315686 25 25 3s 3s 4s 4s 55 5s

65 65 6s

33.141183 28.984343 21.429407 16.147060 9.798227 7.286483 5.152113 3.490786

1.598711 2.478437 1.007912

P BASIS,ORBITALS ORB.ENERGY 2P 2P 3P

39.667901 28.134892 15.345216

-0.01348226530 -0.01058201060 -0.02406002400

POTENTIAL ENERGY -23282.64183120

AND E;;ECTATION -1862.825086 0.022976 O.ODD706 65.457362

-303.173894 0.097571 0.011169

8591.540047

944.028226

0.897913 0.122710

0.02u79 0.548163

15.268754

-0.087815 0.072966 -; . elm;;

-0.235066

-1 .W7W5 -0.041235 0.009357 -0.001497

-pl~l~~

0.001139 -pMJ&

-0.ooo437 0.000230

-0: 0.000063 OWl33

‘KZE

-0.ooo020

-o:ooOO15

AND EXPECTATION -288.4::765 0.082825 0.008320 15.263418 314.396678 9839.307369

-0.530851 2.097165 -0.006386

0.001396 -0.WO861

0.001692 -0.000910

0.000286

o.ooo279

30 3D 40 ID 50 50 50

AND EXPECTATION 30 -5yf;

-y;~%;;

0:053179

0:431431

*l/R>
5.624065

2.155876 8.223965

0.153494 0.829761

7.149851

0.077604 -plom;;

5.196083 2.885123 1.518011

-pp;

-0.00707610140

-0.04761904760

VIRIAL

THEOREM

-2.00000029 4s

5.804319 206.116266 -0.008169 -0.260019 -0.459089 1.277825 0.124479 -1.336349 -0.050886 0.019393 -pooo;~; ~o:w1013 O.OW465 -0.000147

VALUES



26.194381 15.925794 10.521373

ENERGY

-69.0;:566 0.250265 0.0714Dl

-0.0154w -0.264258 0.004509 0.909205 -0.515585 -0.862987 -0.037706 o.w7911 -0.w1941

0.105628

39.063819 349.826520

KFF6= KDFl=

11641.31924733

-0.044771

-0.215876 -0.797665

-0:004093

ORB.ENER6Y

KINETIC

-11.7:!408 0.577275 0.378291 2.367745 16.000791 442.110088

4P 5P 5P 5P

0 BASIS,ORBITALS

0.05714285714 -0.DO776402800 0.00064133400

-62.4;!754 0.240410 0.066838 5.734350 68.682131 2039.024929

-1.014695 0.106724

2.069135

0 9

‘lp;;;f 0: 358402 2.465395 48.675605 -0.001332 -0.129663 -0.215777 0.617942 0.248243 -1.098706 !E:;; 0:005144 0.001457 -0.000271 0.000143 -0.owo45

-2.0::448 1.397220 2.191401 0.926594 7.526659

-0.1;;837 4.477686 22.825645 0.275204 0.557649

0.000153 0.050505 0.077491 -0.231426 -0.122249 0.478041 -0.430794 -0.206769 0.563152 0.582090 0.040747 -0.003279 0.000732

-0.000036 -0.013146 -0.020143 0.060202 0.032609 -0.126210 0.115792 0.056993 -0.184206 -0.143775 0.221516 0.577128 0.370216

VALUES

-y;m;;;

3.192409

KOO4= KFN= JDFI=

VALUES 2s

3P 14.401581 4P 11.977965 7.755603 4.841432

2 1

t

COEFFICIENTS

KOOO= -1.80000000000

S BASIS,ORBITALS

sp; 5

1: 6 0

64.098813 -0.068771 -0.419757 0.356308 0.702546 0.107534 -0.ooo348 0.000502

-1.2:;078 1.570183 2.796453 X%E~ 53: 715599 -0.005214 -0.092717 -0.154449 0.519992 -0.259314 -0.356647 EZ 0: 105130 F BASIS,ORBITALS

-p&&

4**2>

256

WR**3> 4F 4F 4F

0.167823 0.594291 0.420458

13.733270 7.334609 3.638877

Atomic

O&E and

VALUES

-1 .oE415 0.749550 0.701512 1.691751 3.670847 10.337416

ORB.ENER6Y

7:338810 0.521385 0.597612 3.292884 0.015977 0.095005 -0.088904 -0.194991 0.123426 0.581680 0.498404

AND EXPECTATION

Nuclear

Data Tables,

Vol. 26. NC% 3/4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE HOLMIUM

4F*ll

QUARTET

I.

DOUBLE

67-l

ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 67.000000 NO.OF ELECTRONS= 67 VECTOR COUPLING COEFFICIENTS KFFO= -0.03896103900 KFFP= -0.00671651580 TOTAL ENERGY

POTENTIAL

-12064.66139109 S BASIS,ORBITALS ORB. ENERGY



1s 68.243828 1s 44.693314 2s 33.121829 25 29.146170 35 3s 4s 4s 5s 5s 65 65

22.630575 16.314845 9.830327 7.086914 4.843019

3.149229 1.853314 1.073886

P BASIS,ORBITALS

ENERGY

-24129.38382228

AND EXPECTATION 1s

-1921.568325 0.022629 0.000685 66.456744

0.010815 15.517251 974.853673

0.901873

0.025345 0.552678 -0.362223 -0.885404 -0.037612 0.005205 -0.000643 0.000481 -0.000161 0.000064 -0.000018 0.000007

0.118413

-0.095724 0.082420 -0.012553 0.004422

-0.001189 0.000794 -0.000275

0.000118 -0.000034

0.000013 AND EXPECTATION

-0.00234826530 KINETIC

ENERGY



2P 2P 3P 3P 4P 4P 5P 5P

5.911474 213.772085

4s -14.501651 0.555339 0.347544 2.504680 50.248792

-0.007746

-0.001258

-0.264347 -0.466144

-0.131227 -0.212034

-71.22953 0.245848 0.068903

10327.057910

2151.790042

-0.143606 -0.855231 -0.008731 -0.008283 0.003350 -0.002063 0.000577 -0.000210

0 BASIS,ORBITALS ORB.ENERGY

30 30 40 40

-64.3::846 0.236000 0.064410 5.842315 71.260511

29.474127 25.337590 16.244789 9.748077 6.963635 4.357261 2.626610

25.506690

15.748904 9.729314 6.000088

-0.026275 -0.526456 -0.041094

1.154987 0.055563 -0.018433 0.003740 -0.001238

AND EXPECTATION VALUES 30 -51.806868 -6.7:;769 0.208847 0.601186 0.051093 0.418646 5.734972 2.189717 40.594996 8.489790 370.110248 67.368861

0.195521 0.812839 0.040447 -0.005539

THEOREM

1.305957 0.064555

-1.298612 -0.040893 0.013126 -0.003095 0.001220 -0.000320 0.000120

-1.9!;871 1.420367 2.270473 0.908346 7.128760

0.620887 0.189432

-1.042818 0.881538 0.387957 -0.000288 0.001613 -0.000256 0.000093

-0.000455 0.049923 0.057945 -0.204488 -0.100245

0.439194 -0.471728 -0.106772 0.664869 0.486965 0.009002 -0.001313

-0.1!:738 4.685418 24.907308 0.261643 0.485807

-0.000190 -0.011852 -0.020852 0.058503 0.021313 -0.106902

0.114597 0.037006 -0.218875 -0,051729 0.552618 0.570449

VALUES

-298.2:!038 0.081478 0.008050 15.512784 324.711167

42.431099

VIRIAL

-1.99999494

4P ORB.ENERGY

-0.00148444930

KFFC=

12064.72243119

VALUES 2s

-313.257667 0.096017

8855.549217

KFF4=

1; 6 0

-0.091638 -0.400355 0.641773 0.523759

5P

-11.716261 0.568355 0.366938 2.405506

16.519680 464.476932

-0.014591 -0.243377 -0.070604 0.777480 -0.733347 -0.473320 -0.010674 0.001367 F BASIS,ORBITALS ORB.ENERGY



4F 4F

257

-1.099038 1.615935 2.968546 0.793091 2.070191 49.887521 -0.006303 -0.076450

-0.032291 0.278933 -0.344166 -0.113661 0.640049 0.496120 AND EXPECTATION 4F -0.551167 0.733206 0.652073 1.704014 3.692894

VALUES

10.248749

10.591221

0.449805

4.725113

0.699596

Atomic

Data and Nuclear

Data Tables.

Vol. 26. Nos. 3/4. May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Rootham-Hartme-Pock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 67-2 HOLIWM

4F*ll

QUARTET

I.

TZ OUTER SHELLS

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 67.OOOODO NO.OF ELECTRONS= 67 VECTOR COUPLING COEFFICIENTS KFFO= -0.03896103900 KFFP= -0.OD671651580 TOTAL ENERGY -12065.26340500 S BASIS,ORBITALS ORB.ENERGY



IS 1s

68.256103 41.911597

2s 2s

33.514823

35 3s 4s 4s 5s 5s 6s 65 6s

29.286841 21.165998 16.480054 10.167047 7.565205

5.173895 3.429752 2.329957

1.489564 0.949237

P BASIS.ORBITALS ORB.ENERGY



2P 2P 3P 3P 4P

44.601274 30.241889 24.998388 16.433776

5P 5P

3.644956 2.342867

10.017204 4P 7.616075 5P 5.494304

0 BASISJMBITALS ORB.ENERGY







POTENTIAL

ENERGY

-24130.5005B139

AND EXPECTATION -1921.6::539 0.022629 0.000685 66.456705 8855.547899

0.096019 0.010815

15.516924 974.809613

0.119372 -0.084374 0.069785 -0.013033 0.006862

AN0 EXPECTATION

10328.390037

2151.518435

-0.096841

-0.015345

-0.881883

-0.514561

-0.033648 -0.005201

-0.092720

-51.9::473 0.208899

0.051117 5.733733 40.584525

370.173993

3D

26.539707

0.155949

30

16.216733

40 40 40

10.786133 7.451775 4.908341

0.828211 0.074419 'ZEiS .

d

: : 0

1:

-0.OOl48444930

VIRIAL

THEOREM

-2.WOOO217

-14.6::168 0.554898 0.346962 2.506991 50.346525

-0.262219 -0.453283

-0:000714 0.000370 -0.000127

-0.001472 -0.13ow3 -0.223656 0.634480 0.279703 -1.144112 0.735067 0.532898 0.010607 -0.000082

0.000197 -0.OOW68 o.woo21

-1.9:;lBl 1.406705

2.225606 0.918194 7.319085 0.000176 0.049072 0.078014 -0.230391 -0.135052 0.485803 -0.386952 -0.226246 0.552706 0.589316 0.038854 -0.005323 O.Wl286

-0.1?206 4.670385 24.834281 0.262646 0.486127 -0.000057 -0.012008 -0.019440 0.056879 0.033590 -0.120481 0.097305 0.058703

-0.168327 -0.131980 0.243043 0.580238 0.339629

VALUES -64.4iIBl4 0.236031 0.064426 5.841449 71.244104

AND EXPECTATION

0.068915 5.910714 213.717154

1.284399 0.133271 -1.354536 -0.050333 0.016649 -pooo~;

-298.3%34 0.081480 o.waO50 15.512545 324.710968

0.003883 -0.003211 0.001254 -0.OW611 0.000180

0.245871

-0.971283

-0.000354 0.000177 -0.DOOO77 o.ODOo41 -0.owo14

-O.OOOOlB

-71.2:;055

-0.007834

0.011415 -0.001593 O.WlO93

[email protected] 0.000225 -0.oooO99 0.000053

KFF68

KINETIC ENERGY 12065.23717640

0.024273 0.550628 -0.276706 -0.039074

-0.W17BO 0.001214

-0.OO234826530

i

VALUES

-313.3::441

0.900659

KFF4=

0 1: 6 0

1.170131 0.085531 -0.040702 0.010893 -0.004498 0.001229 VALUES

-11.8:~940 0.567791 0.366176 2.408217 16.557976 465 .a20309

-1.1::681 1.595362 2.895096 0.804804 2.140390 51.761773

-0.009269 -0.238356 -0.100996 0 * 790638 -0.557532 -0.608696

-0.003256 -0.079201

-%K -0: 001690 F BASIS,ORBITALS

-6.8::156 0.600590 0.418242 2.192925 8.512773

ORB.ENERGY

4**2>

0.346286 0.641480 0.176580

0.282499 -0.243052 -0.251519 0.257305 0.651073 0.266331 AND EXPECTATION 4F -0.693393 0.764821

IF IF 4F

258

VALUES

0.743502 1.685360



67.545055

-0.069663 -0.418976

-0.038483

3.686717 10.536372

13.610700 7.201085 3.433599

0.187176

0.595651 0.417468

Atomic

Data and Nuclear

Data Table&

Vol. 26, NW. 3/4, May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

TABLES.

Basis-Set Expansions

See page 207 for Explanations

TABLE

O*lF*lO SEXTET K. DOUBLE ZETA

HOLMIUM

NUCLEAR CHARGE = 67.000000 NO.OF ELECTRONS= 67 VECTOR KDOO= KFFO= JOFO= KDF3=

COUPLING COEFFICIENTS -1.80000000000 KDOP= 0.05714285714 -0.05714285710 KFFP- -0.01079365080 0.0 JOF2= -0.00380952380 -0.01523809520 KDF5= -0.01731601730 TOTAL

ENERGY

POTENTIAL

S BASIS.ORBITALS ORB.ENERGY



1s 68.246588 1s 2s

44.742336 33.056221

2s

29.186491

3s 3s 4s 4s 5s 5s 65

6s

-1921.8;;618 0.022629 0.000685 66.456622 8855.524255

9.792208 7.060715 4.870225 3.210744 1.929104

0.000820 -0.000299 0.000132 -0.000038

1.119399

ORB.ENERGY

4**2>

42.791782

29.615498 24.135467

16.295322 9.811810 7.068677 4.446692 2.725592

0 BASIS,ORBITALS

0.096021

-0.001198

0.000014

0.002925 -0.001820 0.000511

-0.000188 AND EXPECTATION

SYMMETRY SPECIES NUHBER OF BASIS FUNCTIONS= NUUBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION = KDO4= 0.05714285714 KFN= -0.00465958280 JDF4= 0.00043290040 KINETIC ENERGY 12064.67000361

1; 6 0

!I i

-0.00053481870 -0.03428571430

KFFC= KOFl=

VIRIAL THEOREM -2.00000258

-71.5iza75 0.245865

-14.8::706 0.554074 0.345859 2.511046

0.068912 5.910956 213.734660

0.025182 0.552049 -0.359664 -0.885946 -0.038780 0.005144 -0.000648 0.000497 -0.000176 0.000072 -0.000020 0.000008

-0.007580 -0.264197 -0.485785 1.324333 0.064453

-0.001168 -0.131547 -0.220076 0.628898 0.187775

-1.297715 -0.041107 0.013762

-1.041907 0.901155 0.369054 -0.002249

2151.104790

-0.133848 -0.862042 -0.013398 -0.006638

67-3

0.010816 15.516586 974.776387

AND EXPECTATION VALUES 2P -298.619900 -64.7iiB67 0.081482 0.236019 0.008051 0.064419 15.512195 5.841785 324.690036 71.247221

10326.299115

of Tables

VALUES

-313.6:;099

0.901616 0.118596

16.309961

P BASIS,ORBITALS

2~ 2P 3P 3P 4P 4P 5P 5P

AND EXPECTATION

-0.098470 0.085398 -0.012630 0.004333

22.738362

ENERGY

-24129.37109968

-12064.70109607

Atomic Wave Functions, Z = 55-92

-0.022607 -0.527762 -0.055430 1.164873 0.058994 -0.020076 0.004007 -0.001338

-0.003398 0.001371 -0.000357 0.000129

-12.OiEB77 0.566665 0.364593

50.515339

0.002144 -0.000364 0.000127

-0.011385 -0.248428 -0.083610 0.795444 -0.712375 -0.494986

-0.005064 -0.082705 -0.038853 0.299764 -0.350862 -0.136848

VALUES

-0.000528 0.051717 0.061463 -0.212576 -0.103054 0.453516 -0.498764

-0.000173

-0.012919 -0.022888 0.063579 0.023299 -0.116252 0.127861 0.038290 -0.247982 -0.036016 0.571173 0.550435

-0.102394 0.691935 0.452843 0.006183 -0.000530

1.559271

467.429268

-0.010956 0.001274

-0.&63 4.440178 22.394070 0.277387 0.567492

5P -1.252215 2.756546 0.823931 2.254566 54.925884

2.412961 16.617779

-2.1::544 1.384726 2.153730 0.934044 7.620025

0.664941 0.474876 F BASIS,ORBITALS

AND EXPECTATION

VALUES

dF

ORB.ENERGY CR>

30 30 4D 40 50 50

25.814924 15.877184 10.008857 6.363351 3.410087 1.688882

-52.1::305 0.208875 0.051105 5.734163 40.586136 370.069475

-7.0:!361 0.598183 0.414472 2.200322 8.563317 68.034693

-0.2:;973

0.183051

-0.084671 -0.410631 0.566469 0.586439 0.018511 -0.002723

0.017003 0.093629

0.819615 0.048500 -0.008228 0.001567 -0.000498

ORB.ENERGY CR>

2.487033 7.280098 0.516143 0.578703 3.175117

-0.163692



4F 4F

10.785560 4.936364

-0.9i5935 0.7oB4BB 0.604996

1.749009 3.860698 10.858646 0.440793 0.700028

-0.085544 0.513733 0.647492

259

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Nce. 314. May/July

lQ81

A. D. MCLEAN

and R. S. MCLEAN

Rootham-Hartme-Fock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE

HOlMIUH D*lF*lD

SEXTET

67-4

K. TZ OUTER SHELLS

SYMETRY SPECIES NUl48ER OF BASIS FUNCTIONS= NUUBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE - 67.OODOW ND.OF ELECTRDNS= 67 VECTOR COUPLINE

KDD2= 0.05714285714 -0.OlD79365080

-0.05714285710 0.0

KFFP= JDFP= KDFS-

-0.01523809520 TOTAL ENERGY -12065.169007W

S 8ASIS,OR8ITALS

-0.00380952380 -0.0173160173D

POTENTIAL ENERGY -24130.32261645

AND EXPECTATION

KM))= KFF48 JDH-

0.05714286714 -0.00465958280 D.OOD43290040 KINETIC

KFFB-

cl/R>

1s 68.271446 1s 44.883245 2s 2s 3s 3s 4s 4s 5s 5s 65 6s 65

33.568935 29.408402

21.917755 16.440388 9.975033 7.378826 5.259202 3.575752 2.603731

1.678357 1.038788

P BASIS,ORBITAtS ORB.ENERGY CR>

*l/R**3>

ENERGY

-313.68:791 0.096023

0.000685 66.456597 8855.543041

0.010816 15.516305 974.741354

0.068921 5.910379 213.695194

0.899489

0.024471 0.550744 -0.256981 -0.987872

-0.008028

0.121115 -0.089861 0.075255 -0.012660

0.005719 -;.opi

2%;

-p&

-0.000436 O.OOD238

-0:001391 0.001076

-D:OOOl48 0.000065 -0.000020

-EEt -o:WOOl4

AND EXPECTATION -298.6%20 0.081483

-64.8:!742

0.008051

Et:: 51841042

15.512023

324.689133 10327.119305

71.233960 2151.075315

-0.102659

-0.016815

-0.872681 -0.036464 -0.006126

-0.511860 -0.078896

-0.002756 0.001156

-0.031283 0.009054

5P

2.221496 3.357958

-0.000692 0.000218

-Et:2.

cR**2>

30 30 40 40 5D SD 50

26.643078

16.258949 lo.801497 7.394144 5.463942 2.975724

1.550519

1:

-0.00053481870

0.003593

AN0 EXPECTATION 30 -52.286073 :zEx 51733279 40.577696 370.086349 0.152388 0.829588 0.078460

-0.018997 0.005231 -0.001215 0.000359

-71.6::445 0.245882

-0.262085 -0.464991

1.289874 0.120028 -1.335706

-14.960703 0.553749

5s -2.136787 1.376259

0.345434 2.512774 50.587646

7.750118

-0.001286

-0.130802 -0.217840 0.623096 0.245048 -1.098941

-0.050666 0.019462

0.812179

-EE -o:w1131

0.002218 -; . 00;;;:

0.000476 -0.000142

-0.1::554 4.436886 22.419283 0.277742 0.566188

2.126798 0.940548 0.000132 0.050705 0.077483 -0.231748 -0.120317 0.475662 -0.434134 -0.200924 0.549608 0.587356

-0.000047 -0.013071 -0.020279 0.060176 0.031620 -0.124403 0.115451 0.055384 -0.178087 -0.147272 0.181137 0.576030 0.411736

0.049187 -0.002814 0.000610

-0:000073

VALUES

7.294454 4.953340

ORB.ENERBY

1

VIRIAL THEOREH -2.WOOO128

12065.15360945

-1921.9::143 0.022629

44.210083 30.234457 25.875404 16.332140

D BASIS.ORBITALS

t

VALUES

2P 2P 3P 3P 4P 4P 5P

9.819175

5 :

KDFl= -0.03428571430

4s ORB.ENERGY
;

COEFFICIENTS

KDDO= -1.80000000000 KFFOJDFO= KDFJ-

D 1: 6 0

l-161043 0.071395

-12.l:bO8 I%E

2:414991 16.647976 468.664727 -0.010895 -0.235688 -EE -0:666702 -0.521763 -0.027765 0.006234 -0.001665

VALUES

-1.2Eo52 1.547537 2.717869 0.831442 2.302433 56.258051 -0.004508 -0.080096 -i . tm;; -0:318227 -0.189623

0.435611 0.578246 0.150174 F BASIS,ORBITALS

AND EXPECTATION 4F -1.022472 0.732146 0.670499 1.734214 3.859475 11.144353

an

-7. iii413 0.597509 0.413505 2.202965 8.582124 68.190849 -0.068272 -0.421907 0.344158 0.701006 0.121823 0.001213 0.000225

ORB.ENERGY

47**2> d/R**3> 0.015712 0.093764 p282;;

4F

13.972148

4F

7.483967 3.701648

VALUES

0.172376 8%;:: .

0: 109326 0.577448 0.515909

260

Atomic

Dfata end

Nuolmr

Dh

Tables,

Vol. 26. Nos. 3/4. May/July

1881

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 68-l ERBIUM

4F*l2

TRIPLET

H. DOUBLE ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 68.000000 NO.OF ELECTRONS= 68 VECTOR COUPLING COEFFICIENTS KFFO= -0.02380952380 KFFP- -0.00202821870 TOTAL ENERGY

POTENTIAL

-12497.42429973 S BASIS,ORBITALS ORB.ENERGY

4**2>

1s 69.255014 1s 45.429441 2s 2s 3s 3s 4s 4s 5s

5s 6s 6s

33.367601 29.739172 23.490428

16.596582

-1981.6:;137 0.022293 0.000664 67.456002

9123.563394

-323.9:;985

0.094517 0.010479 15.764849 1006.063035

0.902341 0.117743 -0.107935 0.095561

0.024775

0.553121 -0.367722 -0.875626 -0.041084

-0.013001

0.004039

0.004590 -0.000578 0.000443

4.911145 3.186902 1.872114 1.082523

-0.000266 0.000114

-0.000155 0.000061

-0.000033

-0.000018 0.000007



0.000012 AND EXPECTATION -308.6:;046 0.080181

0.007795 15.761229 335.135665 10825.038707

0.231791 0.062132 5.949341 73.857206 2266.741643

42.614599

-0.155354

-0.028908

29.754575 25.542289 16.545240 9.982739 7.112799 4.426167 2.658708

-0.849204

-0.531447

-0.001769

-0.035106 1.156263 0.054619

D BASIS,ORBITALS ORB.ENERGY

4**2>

3D 25.919041 3D 16.059963 9.935300 6.118059

AND EXPECTATION -53.9;:434

0.204871 0.049152 5.844227 42.138593 391.148484 0.195431 0.812616 0.040118 -0.005335

KINETIC

KFF6=

ENERGY

-0.00087594790

VIRIAL

12497.44686624

THEOREM

-1.99999819

3s -73.730328 0.241617 0.066551 6.017583 221.492449

-14.9:2547 0.545351

0.335191 2.551916 52.184378

-0.007333 -0.265395 -0.552532 1.394368 0.061056 -1.296506 -0.039913 0.012757 -0.003137 0.001223 -0.000321 0.000120

-0.000908 -0.132165 -0.240853 0.647882 0.183844 -1.034618 0.899680 0.371210 -0.002077 0.002010 -0.000348 0.000126

-12.1::670 0.557698 0.353360 2.452565 17.168199 490.813842

-1.1:;717 1.594468 2.891761 0.803598 2.122239 51.908771

-0.015851 -0.246226 -0.070366 0.784411

-0.006806 -0.076506 -0.032676 0.280026 -0.338975 -0.116012 0.637950 0.498221

-1.9is512 1.400202 2.207331

0.921282 7.326706 -0.000630 0.050085 0.062615 -0.206859 -0.097232 0.432249 -0.477720 -0.095026 0.654002 0.485666 0.009141 -0.001350

-0.1!;203 4.645838 24.498264 0.263900 0.492929 -0.000155 -0.011795 -0.023167 0.060133 0.020393 -0.104600 0.115447 0.033687 -0.216825 -8%~ 0: 571714

VALUES -66.7::290

-0.008839 0.003416 -0.002060 0.000567 -0.000206

-0.00057938700

VALUES

-0.001108 0.000744

ORB.ENERGY

4D 4D

AND EXPECTATION

9.978504 7.138155

P BASIS,ORBITALS

2P 2P 3P 3P 4P 4P 5P 5P

ENERGY

-24994.87116598

KFF4=

1: 6 0

-0.017377 0.003472

-0.001150

-0.725635

-0.484203 -0.010484 0.001268

VALUES 4D -6.975380 0.588702 0.401527 2.236713 8.853084 71.597524

F BASIS,ORBITALS

-0.091841 -0.402031 0.644869 0.521964

4F 4F

ORB.ENERGY

AND EXPECTATION 4F -0.536143

0.715889

4**2>

261

VALUES

0.622318 1.746733 3.881452

11.041795

10.822879

0.454181 0.696214

4.821867

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Nos. 3/4. May/July

lS81

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Ehtcce-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TA8LE ER8IlM

4F*12

TRIPLET

68-2

H. TZ OUTER SHELLS

SYMETRY SPECIES NIJWER OF BASIS FUNCTIONS= NUM8ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE * 68.OOOOOO NO.OF ELECTRONS= 68 VECTOR COUPLINR COEFFICIENTS KFFO= -0.02380952390 KFR= -0.00202821870 TOTAL ENERGY

POTENTIAL

-12498.11339136 S BASIS,ORBITALS OR8. ENERGY CR> eR-2,

1S IS 2s 2S 3S 3S 4S 45 5S 5s 6S 6S 6S

69.257579 45.505520 33.903110 29.728934 21.811006 16.752095 10.329308 7.659078 5.246242 3.468655 2.347787 1.498733 0.954516

P BASIS.ORBITALS ORB.ENERGY CR>






45.266667 30.770398 25.763390

3P 16.722121 4P

10.163203

4P 5P 5P

7.678689 5.557764 3.685858

5P

2.368659

0 BASIS,ORBITALS

AND EXPECTATION

-1981.7;:506 0.022293 0.000664 67.455960 9123.552783

-324.0::699 KJE

15:764485 1006.016297

0.902017 0.117961 -0.087587 0.073360 -0.012964 0.006398 -0.001699 0.001159 -0.000408 0.000215 -i*E:

0.024185 0.552820 -0.297291 -0.952300 -0.038109 0.009928 -0.001406 o.ooo974 -0.000319 0.000158 -0.000069 0.000037 -0.000013

-0:000018 AND EXPECTATION -308.7::609 0.080183 0.007795

15.760969 335.138120 10826.97U26

-0.00057938700 KINETIC

ENERGY

THEOREH

-2.00000246

-2.0:;282 1.385576 2.159962 0.932128 7.539283

-0.lE773 4.629475 24.414145 0.264980 0.493099

-0.007655 -0.264087 -0.469413 1.306295 0.119w2 -1.344570

-0.001325 -0.131197 -0.228329 0.6413% 0.263205 -1.129716 0.750745 pl5l;;~

0.000086 0.049370 0.078099 -0.230351 -0.127472 0.477231 -0.393919 -0.215694 0.556632

-0.000038 -0.011978 -0.019361 0.056472 0.031392 -0.117322 0.098190 0.055561 -0.167862 -0.128682 0.246329 0.579494 0.337279

-cz::: -0: 003721 0.001748 -0.000693 0.000361 -0.000124

-0.009632

-0.514609 -0.092931 1.170135 0.082814 -0.039276 0.010882 -0.004496 0.001231

:;*:gi; 0: 791193 -0.587118 -0.582473 -0.047429 0.005810 -0.001534

AND EXPECTATION

VIRIAL

-15.1~:310 0.544890 0.334594 2.554413 52.292191

-0.015051

0.000182

z 0

-73.8::316 0.241642 0.066564 6.016738 221.430629

0.062148 5.948390 73.839189 2266.496598

-0.005462 0.003844 -0.003178 0.001270 -0.000618

t

-0.00087594790

12498.08264293

-12.2::338 0.557106 0.352570 2.455472 17.209958 492.326316

-66.9::836 0.231822

-0.095863 -0 A80935 -0.035308

KFF6-

ii

0:000219 o.oooo93 -0.000019 0.000004

EE -0: 005274 0.001281

VALUES

VALUES

-54.2729 0.204925

d/R**3>

0.049176 5.842857 42.126161 391.189976

0.588056 0.401048 2.240220 8.878609 71.795765

0.156934 0.828204 0.072094 -0.015975 0.003880

-0.070204 -0.421158 0.360515 0.638737 0.167245

26.932608 16.515470 10.975637 7.547985 4.962273

KFF4=

0 1: 6 0

VALUES

OR8.ENERGY

4**2>

30 30 40 40 40

ENERGY

-24996.19603429

of Tables

F BASIS,ORBITALS

-7 .ozo39

-1.lK515 1.572349 2.813682 p6m;; 54:050636 -0.003372 -0.078435 -0.038060 0.281013 -0.254923 -0.237393 0.264960 0.645595 0.264824 AND EXPECTATION



-0.6::236 0.746872 0.710372 1.728002



11.359199

ORB.ENERGY



4F 4F 4F

262

VALUES

3.876946

0.191749 0.596161

13.855735 7.344233 3.490765

0.413801

Atomic

Data and Nuclear

Data Tables.

Vol. 26. NO% 3/4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 68-3 ERBIUM

D*lF*ll

QUINTET

K. DOUBLE

ZETA

SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 68.000000 NO.OF ELECTRONS= 68 VECTOR COUPLING COEFFICIENTS WO2= KDDO= -1.BOOOOOOWOO KFFO= -0.03896103900 KFFP= JDFPJDFO0.0 KDR= KDF3= -0.01038961040 TOTAL ENERGY -12497.52796330 S BASIS,ORBITALS ORB.ENERGY CR>

cl/R> 1s IS 25 25 3s 3s 4s 45 55 5s 6s 6s

69.253167 45.421661 33.345546 29.706412 23.467787 16.594014 9.961756 7.146663 4.938963 3.248863 1.949206 1.128770

P BASIS,ORBITALS ORB.ENERGY

4**2> 2P 2P 3P 3P 4P 4P 5P 5P

43.391855 30.242616 27.348108 16.521938 9.825125 6.988635 4.485641 2.745169

Cl BASIS,ORBITALS ORB.ENERGY

3D 3D 4D 40 50 5D

26.226794 16.187073 10.208944 6.475315 3.452670 1.703418

0.05714285714 -0.00671651580 0.00346320350 -0.01180637540

POTENTIAL ENERGY -24995.01477130

AND EXPECTATION

KW4= KFF4= JOF4=

0.05714285714 -0.00234826530 -0.00039354580

KFFL= KOFl=

KINETIC ENERGY 12497.48680801

1; 6 0

-0.00148444930 -0.02337662340

VIRIAL THEOREM -2.00000329

VALUES

-1981.9::672 0.022293 0.000664 67.455884 9123.534219

-324.3;;553 0.094521 0.010479 15.764217 1005.989391

-74.1$572 0.241634 0.066560 6.017022 221.451299

-15.3:;388 0.544180 0.333657 2.558008 52.444170

5s -2.138098 1.365422 2.094826 0.947007 7.825000

-0.liiO87 4.402015 22.019432 0.279818 0.576097

0.902492 0.117553 -0.107617 0.095321 -0.013074 0.004084 -0.001140 0.000780 -0.000289 0.000127 -0.000036 0.000013

0.024801 0.553192 -0.377116 -0.866615 -0.040848 0.004631 -0.000589 0.000458 -0.000166 0.000067 -0.woo19 0.000007

-0.007254 -0.265584 -0.546222 1.389076 0.059685 -1.296141 -0.040282 0.013303 -0.003344 0.001342 -0.000351 0.000127

-0.000915 -0.132534 -0.239887 0.648800 0.183426 -1.037437 0.909828 0.361797 -0.003137 0.002332 -0.ow409 0.000143

-0.000675 0.051895 0.063682 -0.213185 -0.100968 0.448491 -0.500537 -0.095115 0.690322 0.452272 0.006298 -0.000544

-0.000142 -0.012873 -0.024374 0.064525 0.022542 -0.114306 0.127628 0.035933 -0.245290 -0.035451 0.569943 0.551995

-309.0::272 0.080184 0.007795 15.760723 335.120233 10824.958453

VALUES 3P -67.167594 0.231810 0.062141 5.948670 73.843377 2266.453114

4P -12.480263 0.556134 0.351224 2.459703 17.265979 494.085850

5P -1.269393 1.538922 2.686653 0.834649 2.311143 57.194432

-0.133279 -0.853159 -0.022394 -0.007946 0.003256 -0.002076 0.000628 -0.000226

-0.024556 -0.517952 -0.050923 1.153907 0.054100 -0.018810 0.004122 -0.001346

-0.016320 -0.234719 -0.072864 0.772538 -0.779415 -0.428867 -0.006745 0.000495

-0.007405 -0.075788 -0.033337 0.286188 -0.376338 -0.100734 0.667626 0.467787

AND EXPECTATION

AND EXPECTATION

VALUES

F BASIS,ORBITALS

-54.3E913 0.204899 0.049165 5.843382 42.129166 391.101383

-7.3:!136 0.585947 0.397788 2.246854 8.924719 72.256819

-0.2::647 2.463008 7.146669 0.521272 0.589018 3.273231

0.183117 0.819448 0.047857 -0.007902 0.001515 -0.000481

-0.084908 -0.412136 0.572591 0.582162 0.017934 -0.002627

0.016706 0.092789 -0.163386 -0.081387 0.513164 0.648441

263

ORB.ENERGY



4F 4F

11.023600 5.037150

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-0.9::763 0.692209 0.578064 1.791620 4.052744 11.680332 0.444505 0.697282

Data Tables,

Vol. 29, Nos. 3/4. May/July

1991

A. D. MCLEAN

ad R. S. MCLEAN

Roothaan-Hamee-Fock

Atomic Wave Fhnctions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE

O*lF*ll

ERBIUR

QUINTET

68-4

K. TZ OUTER SHELLS

SYMETRY SPECIES NUNBER OF BASIS FUNCTIONS= NUCIBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 68.000000 ND.OF ELECTRONS= 68 VECTOR COUPLINB

COEFFICIENTS

WW- -1.80000000000 KFFO= -0.03896103900 JOFOKDF3=

0.0 -0.01038961040

KDO2= 0.05714285714

KOO4= 0.05714285714

KFFP= JDFP=

KFH= JOF4=

KDFS- -0.01180637540

TOTAL ENERGY

POTENTIAL

-12498.06766710 S BASIS,ORBITALS ORB.ENERGY



1S 69.277313 1s 45.490536

-0.006716515BD O.OW46320350

ENERGY

-24996.13270769

AND EXPECTATION -198$kW&

0.010480

0.024361

-0.007857 y;m;

0.552725 -0.268228

2s 2s 3s 3s

33.943501 29.910807 22.753126 16.709656

-0.012753

4s 5s 5s 6s 6S

7.393482 10.102951

-0.001635 0.001270

5.350337 3.633523 2.672099 1.679230

'EE! -p&

-poop;

-o:ws923 0.002949 -0.001137

6s

1.039053

-0:000019

-0:000012

0.000448 -0.000140

P BASIS.ORBITALS ORB.ENERGY CR>

2P 2P 3P 3P 4P 4P 5P

45.086235 30.940629 26.627644

5P

2.263205 3.443763

16.636993 10.003956 7.406877 5.131700

D BASIS.ORBITALS ORB.ENERGY
30 30 4D 4D 50 50 50

27.006422

16.527197 10.874295 7.300615 5.248146 2.920435 1.529419

-0.095959

0.081829

-0.976491 -0.040993 0.007207

0.005159

-E%f -pM;

AND EXPECTATION -309.1&73 0.080186

5.947959

335.117683

73.828644

10825.882795

2266.054046

-0.097889 -0.872998 -0.041172 -0.006085 0.003562 -0.002775

0.001171 -0.000664 0.OOO208 AND EXPECTATIDN -54.4$142 0.204936

0.049180 5.842407

42.119532 391.110382

1

1:

-0.00148444930

VIRIAL THEOREM -2.00000021

1: 324086 0.109186 -1.326969 -yw;

4s -15.441570 0.543833 0.333210 2.559927 52.525863

-2.1::786 1.356187 2.065839 7.972930

-0.1::301 4.396837 22.024627 0.280242 0.574544

0.000039 0.050954 0.078330 -0.231393 -0.112454 0.464801

o.woo51 -0.013177 -0.018B42 0.057866 0.030381 -0.121636

0.843777 0.427027 -0.001136 0.003558

-0.447139 -0.184805 0.546841

-8*EE -0:000118

-0.002129 o.ow491

0.119984 0.047596 -0.170048 -0.155928 0.187366 0.588915 0.398382

0.954301

-0.001051 -0.132081 -0.224182 0.629047 0.230302

-1.082499

0.587787 0.051554

VALUES -67.2::538 0.231835 0.062153

0.007796 15.760469

ENERGY

-74.2&55 0.241653 0.066569

6.016390 221.407474

0.900509 0.120137

2

d

KDFl= -0.02337662340

12498.06504058

1005.950092

15.763890

9123.553373

KINETIC

KFF6=

spi 5

VALUES

-324.3::370 0.094523

OhOD664 67.455857

-0.00234826530 -0.000393545%

1; 6 0

-0.015695 -0.510325 '%E 0:071205 -0.031473 0.009235 -%E.

4P -12.573164 0.555687 0.350634

0.585226 0.396770 2.249809 8.946232 72.437217

0.154802 0.830580 0.072718

-0.069485

-0.016983 0.004931 -0.001344 0.000396

0.687164 0.090269

-0.4243%

0.392600

-%z .

1.525784 2.642960

2.461955 17.298038 495.182120

0.843085 2.364215 58.637988

-0.010873 -0.234118 -0.092382

-0.004314 -0.079369 -0.037471 0.290308

0.783405 -0.674722 -0.515102 -0.026552 0.004765 -0.001273

VALUES

-7.42819

-1.3;686

-0.314019 -0.195099 0.412450 0.599963 0.156910 F BASIS,ORBITALS

-0.265:814 2.437261 7.092970 0.532360 0.621500 3.520348

0.015649 0.093556 -0.096643

Mf.ENERGY



4F 4F 4F

AN0 EXPECTATION -1.0::674 0.715554



0.641539 1.776538

WR**3>

11.989355

14.221546 7.630332 3.762170

VALUES

4.052090 0.176553 0.595087 0.413853

-0.182598 0.138521 0.579332 0.492545

264

Atomic

Data and Nuclear

Data Tables.

Vol. 26, Nos. 3/4. May/July

1961

A. D. MCLEAN

Roothaan-Hartree-Fock

aud R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE THULIUM

4p13

DOUBLET

69-l

F. DOUBLE ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 69.000000 NO.OF ELECTRONS= 69 VECTOR COUPLING COEFFICIENTS KFFO= -0.01098901100 KFFP= TOTAL ENERGY -12939.33093075 S BASIS,ORBITALS

0.00022541560

POTENTIAL ENERGY -25878.66056775

AND EXPECTATION




1s 70.246690 1s 45.886719 2s 2s 3s 35 4s 4s 5s 5s 6s 6s

33.946860 30.071201 16.898680 23.877571 10.181204 7.283864 4.996423 3.234147

1.893848 1.092329

P BASIS,ORBITALS ORB.ENERGY



2P 2P 3P 3P

44.749428 31.208077 28.388686 16.826238

4P

9.980511

4P 5P 5P

7.008404 4.461582 2.676924

D BASIS,ORBITALS ORB.ENERGY CR>



3D 3D 40 4D

26.333658 16.372026 10.144504 6.237488

-204;S;W; 0:000645 68.455273 9395.548376

2s -37B;W;; 0:010158 16.012536 1037.780505

0.904449

0.025153

0.115737 -0.103280 0.090822 -0.013073 0.004039

KINETIC

0.556868 -0 * 399371 -0.850009 -y3m;

ENERGY

3s -76.342421 0.237531 8ZE

229:345014

O.OOO418 -0.000144 0.000057 -0.000016 0.000006

-0: 003097 0.001205 -0.000317 0.000119

-69.2:!852 0.227731 0.059974 6.056200 76.499151

11340.925358

2386.016254 -0.019928 -0.508111 -y . mm;

-0.007199 0.002842 -0.001767 0.000537

-0.000192 AND EXPECTATION

01052474 -0.017553 0.003932 -0.001278

-56.1:;067 0.201048 0.047323 5.953362

VALUES 40 -7.232777 0.576815 0.385558 2.283358

43.709531 412.953146

9.221351 75.972067

0.195237 0.812447 0.039883 -0.005146

-0.001067

-; . mm;;

-0.000180 -0.011741

0:05555a -0.200398 -0.097871 0.432727 -0.472426 -0.097750 0.648712 0.490683 0.009BB5 -0.001515

-0.021266 0.058234 0.020215

7.521191

-0.133334 -0.220108 0.631344 0.185510 -1.040873 0.894317 0.377968 -0.001661

0.001910 -0.000327 0.000120

-0.1!;651 4.607084

24.099201 0.266152 0.500331

-0.103929 i%:iii -0:213372 -0.052180 8: EE

VALUES

-319.2E792 0.078924 0.007551 16.009788 345.739342 -0.115028 -0.852204 -0.043833

-1.9:330 1.381020 2.148111 0.933899

0.059831

0.000724 -0.000256

AND EXPECTATION

-15.4!;652 0.535768 0.323550 2.598851 54.144255

1.354257

-0:000541

0.000012

THEOREM

-2.00000010

-0.007534 -0.267705 -0.504831

-0.001090 0.000109

VIRIAL

12939.32963700

-1.299615 -; .;:04;;;

-0.000031

0.00019704160

KFF6=

VALUES

1s Mf.ENERGY

0.00015369250

KFF4=

1: 6 0

-0.091931 -0.403715 0.646973 0.521143

4P -12.505763 0.547497 0.340601 2.499262 17.825434 518.211578 -0.014768 -0.228053 -0.081242 0.770442 -0.793561

-0.416279 -0.005699 0.000340 F BASIS,ORBITALS ORB.ENERGY CR>

4**2> 4F 4F

265

11.060976 4.922909

5P -1.127727

1.574353 2.821174 0.813783 2.173872 53.980320 -0.006696

-0.069331 -0.034364 0.270307 -0.362778 -0.081115 0.640489

0.491264 AN0 EXPECTATION 4F -0.524372

VALUES

0.699145 0.594061 1.789747 4.075712 11.878822

0.457697 0.693464

Atomic

Data and Nuclear

Dala Tables.

Vol. 26, Nos. 314. MayWy

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE THlJLIUH

4F113

DOUBLET

F.

69-2

TZ OUTER SHELLS

SYMETRY SPECIES NUWER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 69.000000 NO.OF ELECTRONS= 69 VECTOR COUPLING COEFFICIENTS KFFO= -0.01098901100 KFF2= TOTAL ENERGY

POTENTIAL

-12940.11158496 S BASIS,ORBITALS ORB.ENERGY



IS 70.263739 1s 46.136422 2s 2s 3s 3s 4s 4s 5s 55 6s 6s 65

34.279967 30.232223 22.621108 17.020170 10.460799 7.717631 5.317737 3.508216 2.370087

1.510467 0.960744

P BASIS.ORBITALS DRB.ENERGY
4**2>

<1jR**2> *l/R**3, 2P 2P 3P 3P 4P 4P 5P 5P 5P

45.898339 31.310277 26.646859

16.996012 10.289316 7.680006 5.514955 3.670259 2.370915

D BASIS,ORBITALS ORB-ENERGY



0.00022541560 ENERGY

-25880.19020386

AND EXPECTATION -2042.6;:325

0.021967 O.ODO645 68.455238 9395.562324

-334.9::514 0.093066

0.010159 16.012124 1037.723283

0.902942 0.117019

0.023984 0.554505 -0.307061

-0.093033 0.079259 -0.012863 0.005742 -0.001587 0.001093 -0.000396 0.000207 -D.O00091 0.000049 -0.000017

-0.942271 -0.038322 D.OD8347 -D.W1218 0.000864 -0.000292 0.000143 -0.000062 o.DODO33 -D.OOOD12

AND EXPECTAl rION

KINETIC

-76.5::240 0.237558 0.064332

6.122695 229.275332 -0.265603 -0.502777

1.343184 0.106180 -1.334274 -0.047813 0.015806 -0.003775 0.001752 -0.000695 0.000362

-0.000125

11341.405595

2385.396838

519.679459

-0.014870

-0.DlWO8

AND EXPECTATION -56.3%55 0.201104

-0.513955 -0.091915 1.169140 0.077596 -0.035805 0.010437 -0.004533

0.001264 VALUES 4D -7.369352

76.196402

16.808293

0.158192 0.828349

-0.070962 -0.422931

27.317823 11.123526

0.069656

40

7.596053 4.978317

-0.015313 0.003816

-12.6:!097 0.546873 0.339782 2.502427 17.870245

-0.236580 -0.098769 0.790380 -0.628990 -0.550306 -0.038764 0.005099

-0.001367 F BASIS,ORBITALS ORB.ENERGY CR>

0.576124

412.971360

3D 3D 40

-15.5is315 0.535288 0.322937 2.601547 54.261477

-0.007472

-69.3:1;999 0.227765 0.059991 6.055249 76.478400

O.OOD189

VIRIAL THEOREH -2.00000255

12940.07861890

-319.3&41 0.078927 0.007552 16.009451 345.732058 -0.095296 -0.878655 -0.037940 -0.005753 0.003684 -0.002994 0.001245 -0.ODO630

0.00019704160

KFF6=

ENERGY

13

i

-2.Oii575

1.365442 2.098339

0.945781 7.757197

-D.ODllD8 -0.132324 -0.237625 0.650749 0.244285

-1.109552

24.013939 0.267266 0.500008

-D.ODOD31 0.049638 0.079301 -0.230489

-0.011949 -0.019522

-0.118381

0.028911 -0.113525

0.465500 -0.405346 -0.199970 0.559849

0.776532 0.494563 0.w7271 0.000760 -0 * woo92 0.000070 -0.000026

-0.lii306 4.590202

0.581190 0.037428 -0.005202 0.001268

-0.000009 0.056090 0.100273 0.051126 -0.167135 -0.125976 0.247492 0.579042 0.336907

VALUES

k?ESf 9: 249485


0.00015369250

: 0

sp

VALUES

0.047347 5.951891 43.695359



KFF4=

1: 6 0

0.383310



-1.1:!626 1.550553 2.737762 0.827955 2.260606 56.360841 -0.003626 -0.077261 -0.037478 0.279292 -0.274001 -x . ;;:mi 0:630164 0.249284 AND EXPECTATION 4F -0.696699 0.729523 0.678837



4F 4F 4F

VALUES

1.770817 4.072172 12.223051

14.105897 7.490030

0.195885 0.596513

3.551050

0.410438

E::::! .

266

Atomic

Data and

Nuclear

Data Tables,

Vol. 29, NM.

34, May/July

1991

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions.

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 69-3 THULIUM

O*lF*12

QUARTET J.

DOUBLE ZETA

NUCLEAR CHARGE = 69.000000 NO.OF ELECTRONS= 69 VECTOR KDDO= KFFO= JOFO= KDFJ=

COUPLING COEFFICIENTS 0.057142B5714 -1.80000000000 KDO2= KFFP= -0.00202821870 -0.02380952380 0.0 JOFP= 0.00793650790 -0.00634920640 KDF5= -0.00721500720

TOTAL ENERGY -12939.41332835 S BASIS,ORBITALS ORB.ENERGY

cl/R**2>

1s 1s 25 25 3s 3s 4s 45 5s 5s 65 6s

70.257244 45.873021 33.777066 30.105076 24.533194 16.871923 10.084142 7.138329 4.997042 3.282303 1.967547 1.137497

P BASIS,ORBITALS ORB.ENERGY CR>

2P 2P 3P 3P 4P 4P 5P 5P

44.359694 31.006944 28.388930 16.821663 9.979130 7.055573 4.545999 2.775260

0 BASIS,ORBITALS ORB.ENERGY

30 3D 40 40 50 50

26.659826 16.505432 10.432923 6.605041 3.504077 1.720014

POTENTIAL ENERGY -25878.78911270

AND EXPECTATION VALUES 1s 2s -2042.915440 -335.199191 0.021967 0.093067 0.000645 0.010159 68.455165 16.011907 9395.545697 1037.706010

SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION = KDD4= 0.05714285714 KFF4= -0.00057938700 JOF4= -0.00048100050

Fi

i

:

d

2 1

0 12

-0.00087594790 -0.01428571430

KFF6= KDFl=

KINETIC ENERGY 12939.37578434

S 12 6 0

VIRIAL THEOREM -2.00000290

3s -76.751852 0.237549 0.064327 6.123043 229.301653

4s -15.822935 0.534650 0.322109 2.604869 54.404312

5s -2.175096 1.346671 2.038380 0.959967 8.032812

-0.l~S740 4.364265 21.652504 0.282274 0.584893

0.025229 0.556939 -0.425765 -0.819456 -0.042720 0.003204 -0.000353 0.000311 -0.000122 0.000048 -0.000014 0.000005

-0.007358 -0.268125 -0.536281 1.384981 0.053562 -1.293223 -0.039110 0.012995 -0.003546 0.001404 -0.000367 0.000133

-0.000779 -0.134273 -0.216039 0.622783 0.176680 -1.025352 0.937422 0.335521 -0.006184 0.003011 -0.000558 0.000194

-0.000786 0.052398 0.049071 -0.195554 -0.097570 0.439182 -0.510948 -0.076542 0.690206 0.448540 0.006255 -0.000542

-0.000120 -0.012910 -0.021232 0.060564 0.021509 -0.111476 0.129956 0.030545 -0.243653 -0.033113 0.569414 0.552405

AND EXPECTAT ION VALUES 2P 3P -319.650635 -69.640349 0.078927 0.227750 0.007552 0.059983 16.009250 6.055593 345.717179 76.484920 11339.725354 2385.516181

4P -12.882856 0.546001 0.338593 2.506335 17.922880 521.379066

5P -1.286779 1.519044 2.619004 0.845348 2.367510 59.459695

-0.016343 -0.229551 -0.078630 0.772791 -0.795079 -0.414679 -0.005415 0.000238

-0.007514 -0.073132 -0.034953 0.283751 -0.380133 -0.091117 0.665763 0.467997

0.903723 0.116784 -0.115197 0.103705 -0.014176 0.003649 -0.001038 0.000719 -0.000283 0.000123 -0.000035 0.000013

-0.123952 -0.850275 -0.035819 -0.007641 0.003088 -0.001967 0.000608 -0.000218

-0.022531 -0.511072 -0.063221 1.155761 0.053268 -0.018451 0.004166 -0.001355

AND EXPECTATION VALUES 30 -56.565623 -7.5!121 0.201076 0.574207 0.047335 0.382099 5.952506 2.293378 43.699981 9.293473 412.910225 76.644467 0.182385 0.819705 0.047667 -0.007606 0.001463 -0.000464

-0.084577 -0.414339 0.573355 0.582900 0.017977 -0.002662

F BASIS,ORBITALS -0.2:;469 2.444042 7.040767 0.525232 0.596312 3.350664 0.016273 0.091754 -0.160835 -0.079518 0.508724 0.653652

267

AND EXPECTATION

ORB.ENERGY

-0.8:;679 0.677078 0.553646 1.833388 4.246117 12.529526

4**2> 4F 4F

0.448260 0.694614

11.257734 5.133620

Atomic

Data and

VALUES

Nuclear

Data Tables,

Vol. 26. Nos. 314. May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartme-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE THULIUH

D*lFf12

QUARTET J.

69-4

TZ OUTER SHELLS

SYIMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUWER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 69.OOOOOD BO.OF ELECTRONS= 69 VECTOR KDDD= KFFO= JOFO= KDF3=

COEFFICIENTS KDD2= 0.05714285714 -0.02380952380 KFFL= -0.00202821870 0.0 JDFP= 0.00793650790 -0.00634920640 KOF5= -0.00721500720 TOTAL ENERGY

S BASIS,ORBITALS DR$.ENERGY



1s 70.307345 1s 46.531069 xz: 23:531184 17.013819 10 *272937 7.535341 5.340143 3.5i3244 2.430596 1.564702 0.993993

P BASIS.ORBITAL ORB-ENERGY



2P 2P 3P 3P 4P 4P 5P 5P 5P

; t

i

3F

2

1

1;

COUPLING

-1.80000000000

POTEBTIAL

-12940.03189012

9: 35 3s 4s 4s 5s 5s 65 65 6s

1; 6 0

45.230032 31.393122 28.219548 16.861368 9.997881 7.136182 5.023927 3.335588 2.191446

0 BASIS,ORBITALS

ENERGY

-25879.99528234

AND EXPECTATION

KDOC KFN= JON=

0.05714285714 -0.ODO57938700 -0.00048100050 KINETIC

Oh0645 68.455140 9395.581260

0:010159 16.011544 1037.649680

EE 6: 122369 229.253947

0.899207 0.120925 -0.110527 0.096949 -0.012182 0.004529 -0.001419 0.001056 -0.000432 0.000225 -0.000096 o.OWO51 -0.000018

0.022683 0.549813 -0.151238 -1.081931 -0.047537 0.007397 -pooo~~~

.S AND EXPECTATION

VALUES

-0: 000366 0.000180 -0.000076 0.000040 -0.000014

-69.7::765

0.007552 16.008976 345.709203 11339.762979

6.054661 76.462958 2384.639294

-0.105010 -0.857129 -0.049734 -0.006962 0.003451 -0.002671 0.001254 -0.000703 0.000226

-0.017367 -0.505642 -0.078921 1.167870 0.059559 -0.025010 0.008365 -0.w4081 0.001230

AND EXPECTATION

E~:x~ .

-0.007369 -0.262418

-0.675719 1.493452 0.122732 -1.330914 -0.048601 0.018224 -0.005045 0.002330 -0.000899 0.000461 -0.WO158

-12.9:!675 0.545527 0.337974 2.508739 17.956845 522.504825 -0.013347 -0.228411 ‘EE -0: 782236 -0.423696 -0.008255 -0.000125 -0.000020



0.047350 5.951463 43.689116 412.903807

30 27.490630 30 16.873852 40 11.177946 4D 7.552054 5D 5.497072 50 2.979797 50 1.543867

0.152557 0.830917 0.074323 -0.017w4 0.004820 -0.001174 0.000361

-0.068358 -0.426776 0.375289 0.692326 0.103258 O.OW485 o.wo305

0.015334 0.092091 -0.087797 -0.187779 0.129678 0.583588 0.499721



0.201114

THEOREM

-2. owoo529 4s -15.930163 0.534279 0.321639 2.606975 54.495639

5s -2.219561 1.336633 2.007295 0.968117 8.200087

-0.000666 -0.131755 -0.299606 0.697305 0.232619 -1.077291 0.845258 0.423098 0.001977 0.001894 -0.WO388 O.WO198

-0.000248 0.050852 0.100912 -0.249787 -0.113797 0.461077 -0.450789

-0.WOO66

-0.171443 0.585060 0.562635

0.031639 -0.003677 0.000877

268

-O.&O3 4.359741 21.678974 0.282717 0.583080 0.000046

-0.012914 -0.026101 0.064066 0.029369 -0.118728

0.117961 0.046946 -0.187934 -0.125241 0.278369 0.576096 0.312539

5P -1.321753

1.504670 2.571632 0.854794 2.427850 61.133291 -0.005475 -0.076176 -0.035356 0.285765 -0.362454 -0.138610 0.478892

0.565992 0.119045 F BASIS,OREITALS

VALUES

-0.2:!432 2.417683 6.989313 0.537011 0.631345 3.622463

-56.6::821

VIRIAL

VALUES

-7.6:;942 0.673448 0.381050 2.296578 9.317076 76.846556

ORB.ENERGY CR>

ENERGY

-76.8::461

-319.7::135 0.078930

-0.00087594790

KOFl= -0.01428571430

12939.96339222

-33$&:;

-204$&

KFF6=

ORB.ENERGY

4**2>



4F 4F 4F

14.457788 7.771675 3.818970

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-1.0::021

0.700217 0.615491 1.817977 4.245993 12.862479

0.181093 0.595237 0.410770

Data Tables.

Vol. 26. Nos. 3/4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Ftictions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TABLE YTTERBIUM

4F*l4

SINGLET

70-l

S. DOUBLE ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 70.000000 NO.OF ELECTRONS= 70 TOTAL ENERGY

POTENTIAL ENERGY -26781.03117226

-13390.51147226 S BASIS,ORBITALS

AND EXPECTATION

of Tables

KINETIC

ENERGY

VIRIAL

13390.51970000

1: 6 0

THEOREM

-1.99999939

VALUES 4s

ORB.ENERGY CR>



1s 71.261897 IS 46.374025 2s 34.159304 2s 3s 35 45 45 5s 55 6s 65

30.526765 25.528037 17.155384 10.243074 7.166968

5.019689 3.246344

1.905397 1.098110

P BASIS,ORBITALS ORB.ENERGY





WR**2> 2P 2P 3P 3P 4P 4P 5P 5P

9671.584119

-345.8::519 0.091653 0.009852

16.260298 1069.997447

0.904824

0.025452

0.560111

0.116002

-0.125076

-0.474682 -0.770531 -0.045682 0.002256 -0.000198 0.000208 1).000083 0.000031 -0.000009 0.000003

0.114705 -0.015551 0.003325 -0.000939

0.000641 -0.000252 0.000106 -0.000031

0.000012

AND EXPECTATION VALUES 2P 3P -330.054205 -71.729893 0.077706 0.223815

0.007319 16.258370 356.501734

11871.507527

0.057929 6.163036

79.185381 2509.184350

45.335094

-0.114827

31.910514

-0.020901

-0.838890

-0.498455

29.608662

-0.058204 -0.007470 0.002865 -0.001778 0.000552

-0.080126

17.114153 10.130043 7.064654 4.516187 2.702748

0 BASIS,ORBITALS

-0.000196 AN0 EXPECTATION 30

ORB.ENERGY CR>

-58.393171 0.197371



0.045596 6.062370 45.307632 435.534221



3D 30 4D 40

-2104.4~~118 0.021650 0.000627 69.454586

26.743380

16.682694 10.359367 6.359509

0.195227 0.812101 0.039646 -0.004930

1.156810 0.051080

-0.016931 0.003910 -0.001265 VALUES 40 -7.487631

-78.9:;432 0.233584

0.062198 6.229561 237.324632 -0.007376 -0.270371 -0.546028 1.400743 0.048466

-1.291816 -0.037878

0.012149 -0.003387

0.001299 -0.000343 0.000128

-12.8:;076 0.537737 0.328614 2.545566 18.488368 546.257666

-0.016916 -0.220118 -0.086248 0.769302 -0.810188 -0.401361

-0.004179 0.000043 F BASIS,ORBITALS ORB.ENERGY CR>

0.565511



0.370670 2.329553 9.593679 80.483835

-0.092012 -0.405373 0.647747 0.521721

-15.906390

4F 4F

269

0.526583 0.312585 2.645378

56.119484 -0.000608 -0.135485 -0.197602 0.600455 0.174140 -1.015254 0.944205 0.329073 -0.006967 0.003048 -0.000584 0.000211

-2.0:;896 1.362942 2.093067 0.946077 7.709509 -0.000874

0.051009 0.034237 -0.172380 -0.093297 0.417107 -0.493435 -0.063814 0.656595 0.476006 0.008782 -0.001261

-9 .;;&f 23 1737967 0.268309 0.507375 -0.000107 -0.011853 -; . y;;;; 0:019041 -0.100077 8%~: -a:214600 -0.045112 8: E:

5P -1.140771 1.555461 2.755495 0.823479

2.222539 55.984715 -0.007655 -0.065560 -0.035739 0.267307 -0.366279 -0.071550 0.639259 0.490843 AN0 EXPECTATION

VALUES

-0.5::552 0.682738 0.566833 1.833426 4.277032 12.765564

11.305750

0.460373

5.030129

0.691238

Atomic

Data and Nuclear

Data Tables.

Vol. 26. Nos. 3/4. May/July

198

A. D. &LEAN

and R. S. MCLEAN

Roothaan-Hartrec-Fock

Atomic Wave Functions. Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE YTTERBIUN

4F"14

SINGLET

70-2

S. TZ OUTER SHELLS

SYmETRY SPECIES NWBER OF BASIS FUNCTIONS= NmER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 70.000000 NO.OF ELECTRONS= 70 TOTAL

ENERGY

POTENTIAL ENERGY -26782.73798565

-13391.38667292 S BASIS,ORBITMS

AN0 EXPECTATION


1s 46.770720 71.265805 2s 25 3s 3s IS 4s 5s 5s 6s 65 6s

34.586053 30.692875 23.294553

17.291299 10.626070 7.807157 5.396335

3.551947 2.391183 1.521026 0.966324

P BASIS.ORBITALS

-2104.570277

VIRIAL THEOREM -2.00000264 4s

22

-34;h;

X'iEY

69:454539 9671.567986

ENERGY

13391.35131274

VALUES

IS

DR;.ENERGY

KINETIC

Oh09852

16.259846 1069.931562

0.115643 0.904156

!%i:::

-0.098970 0.085803 -0.013043 0.005406 -t-El

-01331372

-0.918175 -0.038540 O.W741B -0.W1102 0.000790 -0.000272

-0hOD3B4

0.000198

0.000132

-0.000087 o.DODO47 -0.000016

-0.000057 o.OOOD31

-0.000011

AN0 EXPECTATION

1: 6 0

-79.1::562 0.233612 0.062212 6.228579

-16.068970

237.249494 -0.007175 -0.267270 -0.541381

1.387758 0.093737 -1.326813 -8%:~~ -$~OO;~ -O:OOD664 o.OOD348 -0.000120

-2.0::336

1.346444 2.041041 0.958986

m0.5260B1 P'63:E 56:250105

7.969286

-0.oooB93 -0.133392 -0.250856 0.665718

-0.000127 0.049831 0.082141 -0.232934 -0.112556 0.458258 -0.409836

0.231985 -1.098916 0.789622 0.483281 O.W6W3 O.Wl105

-0.191983 0.559889

-0.000214 o.ow131 -0. WOO46

0.580416 0.037602 -0.005350 0.001322

-0.lZS784 4.552945 23.637592

0.269481 0.506792 0.000011 -0.011904 -0.020158 0.056382 0.027234

-0.110894 0.100577 0.048813 -0.165690 -0.124321 0.248949 0.578902 0.335914

VALUES 6P

ORB.ENERGY CR>


cl/R> 2P 2P 3P 3P 4P 4P 5P 5P 5P

46.715758 31.969585 27.857097 i7.267077 10.451622 7.763756 5.555074

3.692311 2.386080

D BASIS.ORBITALS ORB.ENERGY

30 30 4D 40 ID

27.758863 17.127344

11.330164 7.717590 5.050382

0.007319 16.257998 356.493822

11872.086874

0.057946 6.161980 79.161287 2508.347392

-0.091469 -0.874363 -0.046264 -6.006177 0.003723 -0.002994 0.001253

-0.OW641 O.OW193 AND EXPECTATION

yl4;;~ -0:094561 1.166455 0.073658 -0.033073 0.009674 -0.004234

O.WllB9 VMUES

-58.5&2 0.197427 0.045620 6.060827 45.292206 435.542464

-7.6:!127 0.564783 0.370088 2.333615 9.624281 80.736054

0.157515 0.828932 0.068992 -0.015061 0.003B13

-0.070702 -0.424958 0.390707 0.631378 0.147881

-13.04&l 0.537086

-1.19;481 1.530169

1*i:s735 18:53%67 547.923789

2.667750 0.838889 2.318080 58.655558

-0.010848 -0.232008 -0.098532 0.787201 -0.646277 -0.536695 -0.036265 0.005Wl -0.001361 F BASIS,DRBITALS ORB.ENERGY
Ef:d: . AND EXPECTATION


-0.7::764 0.712399 0.648026



4.274029 13.134273


4F 4F 4F

-0.004w4 -0.074959 -0.037161 0.276276 -0.280412 -0.204272 0.306020

14.364659

270

7.6416DO 3.617771

VALUES

1.814288

0.199385 0.596756 0.407322

Atomic

Data and Nuckvrr

Data Table&

Vol. 26, Nos. 3/4, May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE YTTERBIUN

D*lf*13

TRIPLET

70-3

H. DOUBLE ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 70.000000 NO-OF ELECTRONS= 70 VECTOR KWO= KFFO= JDFO= KDF3=

COUPLING COEFFICIENTS -1.8WOWOWW KDD2= -0.01098901100 KFF2= 0.0 JDFP= -0.00293040290 KDFS= TOTAL ENERGY

POTENTIAL

-13390.51505338 S BASIS.ORBITALS ORB.ENERGY

1s

71.271587

AND EXPECTATION -2104.8::763 0.021650 0.000627 69.454473

9671.569979

2s 3s 3s 4s 4s 5s 5s 65 6s

0.130866 -0.015571 0.003260

3.307895

1.985075 1.146521

P BASIS,ORBITALS ORB.ENERGY





2P 2P 3P 3P 4P 4P 5P 5P

45.454326 32.038972 29.748366

17.112138 10.103952 7.071401 4.595835 2.800773

0 BASIS,ORBITALS ORB.ENERGY

4**2> 30 3D 4D 40 5D 50

27.057716 16.810803 10.632654 6.713828 3.524477 1.715849

16.259672 1069.922096 0.025054 0.558075

-0.448869 -0.789173 -0.050801 0.002620 -0.000288 0.000275 -0.ODO118 0.000046 -0.000013 0.000005

-0.000938 O.DOO658 -0.000277 0 .ow119 -0.oDOo34

0 .OWO13 AND EXPECTATION -330.4%11 0.077709

0.007319 16.257839 356.481487 11870.676846

KDM= KFN= JDF4-

0.00015369250

KINETIC

-79.4:;289 0.233601 0.062206 6.229001 237.283235 -0.007186 -0.269372 -0.669823

1.517995 0.054384

- 1.292299 -0.037810 0.012557 -0.003719 0.001457 -0.000383 0.000138

-72.1::756 0.223833

0.057937 6.162434

79.171164

-13.2:;201 0.536283 0.326696 2.552675 18.587885

-0.494118

-0.016915 -0.218459

-0.085153 1.156658

-0.088532 0.770789

0.002945 -0.001881

0.051761 -0.017915

0.000607 -0.000216

0.004271 -0.0013BO

-0.821421 -0.390159 -0.002997 -0.000230

AND EXPECTATION VALUES 30 4D -58.805995 -7.857820 0.197397 0.563001 0.045607 0.367413 6.061533 2.339565 45.298014 9.667082 435.486488 83.182367

0.001379

VIRIAL

THEOREM

-2.OWOO361 4s -16.303784 0.525492 0.311203 2.651457 56.387874

-2.2::433 1.328547

-0.1::796 4.322492

1.984506 0.972821 8.241131

21.248845 0.285078 0.595936

-0.000511 -0.135340 -0.245808 0.645766 0.176564 -1.015808 0.963493 0.311050 -0.009608

-0.000076

-0.520939

-0.057159 0.692989

0.003778 -0.000733 0.000253

0.440678 0.005818 -0.000440

-0.012930 -0.022775 0.060848 0.021416 -0.109344 0.132545 0.024869 -0.243442 -0.029089 0.570128 0.551071

VALUES

-0.020482

-0.000440

ENERGY

13390.46676617

-0.112D20 -0.835413 -0.065105 -0.007472

-0.007217

O.OW19704160 KDFl= -0.00659340660 KFF6=

0.00033300030

549.546719

0.819176 0.046896

2 1

0.05714285714

2508.679280

0.182932

t

: 1:

8

VALUES

-346.2:;966 0.091656 0.009852

0.903995

0.116656 -0.140959

17.152316 10.206719 7.113996 5.042910

ENERGY

-26780.98181955

1s 46.526820 2s 33.975180 30.776842 25.634846

0.05714285714 O&O022541560 0.00732600730 -0.00333000330

i

1: 6 0

-0.085001 -0.415544 0.579269 0.578994 0.017203 -0.002609

-1.3:!289

1.499820 2.554406 0.855964 2.424153 61.775668 -0.007883 -0.068430 -0.037808 0.280353 -0.388222 -0.075858 0.665832 0.465060 F BASIS,ORBITALS

-0.2::599 2.450387 7.087386 0.523796 0.589858 3.329316 0.015730 0.089348 -0.157886 -0.073593 0.505073

ORB.ENERGY CR>



-0.8iE608 0.662398 0.530366

sl/R**3,

4.445033 13.422288



4F 4F

AND EXPECTATION

11.494715 5.233158

VALUES

1.875470

0.451515 0.692253

0.658443

271

Atomic

Data and Nuclear

Data Tables.

Vol. 26. Nos. 3/4. May/July

108:

A. D. MCLEAN amI R. S. MCLEAN

Rootlman-Hartrce-Fock

Atomic Wave Fmctions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE YTTERBIUM

O*lF*13

TRIPLET

70-4

H. TZ OUTER SHELLS

SYmETRY SPECIES NUMBER OF BASIS FUNCTIONS= NMIBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHAR8E = 7O.OOODOO ND.OF ELECTRDNS= 70 VECTOR COUPLING

KW2= KFFPJDR= KDFS=

0.0 -0.W293D4D29D TOTAL ENERGY

0.05714285714 0.00022541560 O.W7326W73B -0.00333ODD330

POTENTIAL ENERGY -26782.39448955

-13391.21675354 S BASIS,DRBITALS

AND EXPECTATION

1s IS

71.278208 46.638333

2s 2s 3s 3s 4s 45 5s 55 6s 65 65

34.604164 30.779001 24.264482

17.249434 10.397192 7.455789

5.428191 3.661622 2.763108

1.723519 1.060418

P BASIS.ORBITALS ORB.ENERGY 2P 2P 3P 3P 4P 4P 5P 5P 5P

46.791945

32.319174 29.006816 17.195603 10.225712 7.402424 5.237168 3.507495 2.311782

D BASIS.ORBITALS ORB.ENERGY CR>



30 30 40 40 5D 50 50

27.662040

17.108549 11.285486 7.705315 5.825495 3.086055

1.585452

i

5 : 1

1:

-2104.888267 0.021650 0.000627 69.454439

9671.562909

-346.3&43

0.091658

0.001105 -0.ODD548 0.000326 -0.OOD146 O.OWO56

0; 209090

-1.062281 0.886594 0.390178 -0.007627 0.005599 -0.001780 0.000631 -0.000191

-0.045485 0.017254 -;.pw;

79.152929

11870.993453

2508.120467

AND EXPECTATION

1.951741 0.981765 -0.000193 0.051645 0.074892 -0.226342 -0.103321 0.451743 -0.467976 -0.152483 0.578344 0.555964 0.043168 0.000510 -0.000208

-0.lE903 4.317263 21.251599

0.285441 0.592982 0.000140 -0.013243 -0.016719 0.054661 0.028004

-0.116954 0.124564 0.036975 -0.174165

-0.147019 0.183784 0.587808 0.406904

VALUES 3P

6:161615

-0.000696 0.000219

-2.265:547 1.317826 8.427278

-0.wo704 -0.134614 -pm;;;

-1.314227

E:!:;

0.003409 -0.002695 0.001247

2.653774 56.490294

1.385147

0.077711 0.007320 16.257521 356.473604

-0.067590 -0.006493

-16.4::978 0.525102 0.310718

0.086455

-72.280190

-0.088356 -0.857684

-0.00659340660

VIRIAL THEOREM -2.00000291

-0.913242

-o:ow141

-330.513459

ENERGY

-0.041623 O.OD5018 -0.000770 0.000650

-0.OWO18

0.000280

-79.5::117

-pOlOOl~;

AND EXPECTATION 2P

O.WO19704160

KFF6= KDFl=

13391.17773600

-0.007444 -0.267885 -0.544154

-0:001417

0.070238

KINETIC

0.024336 0.557402 -0.333600

0.009853

-p35~

-0.016949 0.004818 -0.000952

0.00015369250 O.DDO333ODD30

16.259263 1069.866519

-EE

0.159948 0.826739

0.05714285714

0.233621 0.062216 6.228268 237.227932

0.903340 0.117235

-58.9;:287 0.197437 0.045623 6.060379 45.283735 435.376154

KDD4= KFN= JDN*

VALUES

.lS DRB.ENERGY

;

COEFFICIENTS

KDDO= -1.80000000000 KFFO= -0.01098901100 JOFO= KDF3=

D 1: 6 0

-0.014476

-0.495013 -0.100466 1.161312 0.065424

-0.029191 0.009740 -0.004770

0.001412

-13.4ii663 0.535780 0.326053 2.555394

18.627904 550.943063 -0.012274 -0.222889 -0.097519 0.778590 -0.753267

-0.445910 -0.016114 0.002092 -0.000644

VALUES

-7.9::710

-1.3:;912 1.484312 2.503533 0.866354

2.491246 63.667744

-0.004991 -0.073999 -0.038580 0.284499 -0.345378 -0.155072 0.427774 0.584922 0.154647 F BASIS,ORBITALS

-0.2&01

0.562202 0.366325 2.342985 9.692538 81.404324

2.409915 6.934577 0.537796 0.629880 3.640311

-0.072394 -0.425153 0.396089 0.660974 0.114384 0.003201 -0.000289

0.015949 0.088803 -0.087335 -8. y;;;:

AND EXPECTATION 4F

-1.038269

ORB.ENERGY

0.685218 0.590299



1.859790 4.445519

4F 4F 4F

VALUES

13.780262

14.708904

0.184831 0.595250 0.408271

7.920000 3.881456

0: 568940 0.530394

272

Atomic

Date and

Nuclear

Date Tables,

Vol. 26, Nos. 9/4, May/July

1991

A. D. MCLEAN

Rootharm-Hartree-FockAtomic WaveFunctions,Z = 55-92

and R. S. MCLEAN

TABLES. Basis-Set Expansions Seepage 207for Explanations of Tables

TABLE LUTECIUH+

4F*l4

SINGLET

71-1

S. DOUBLE ZETA

SYKWETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 71.000000 NO.OF ELECTRONS= 70 TOTAL ENERGY

POTENTIAL

-13850.76781549 S BASIS.ORBITALS ORB.ENERGY

4**2>

1s 72.246919 IS 48.500515 2s 2s 3s 3s 4s 4s 5s 55 65 6s

-2167.9::401 0.021343 O.DDO609 70.453762

9951.488049

-357.::601 0.090287 0.009560 16.507528

1102.590822 0.018961

31.513459

-0.116439 0.104874

-0.229619 -1 .DOB905

20.214237

-0.02OOD8

-0.067675

33.988259

17.879096 11.339626 8.322990 5.277961 3.480158 2.257187 1.427725

CR**.&

WR**2> 47.005845 32.879187 30.030302 17.437711 10.308657 7.213013 4.722058 2.926906

D BASIS,ORBITALS DRB.ENERGY





27.261030 17.030009 10.623716 6.571020

0.015562 -0.001869

0.043469 -0.003303

0.001739

0.001014 -0.000284 0.000150 -0.000056 0.000022

-0.000457 0.000233 -; . WoMcm;

AND EXPECTATION -341.7;;945 0.076528 0.007098

16.506454 367.413394

12418.294903 -0.094156 -0.844041 -0.075743 -0.006636 0.002654 -0.001708 0.000570 -0.000206

-82.4:;040 0.229783 0.060189 6.334976 245.385613

VIRIAL

THEOREH

-1.99999707

-1.111190 1.967880 0.307108

-1.551945 -0.050598 0.012291 -0.002311 0.001156 -0.000396 0.000i50 4P -14.046656 0.526983 0.315513 2.598629

81.902844 2635.770764

578.403950

-0.015422

-0.491972 -0.099303

1.161097 0.053117 -0.018605 0.004602 -0.001508

458.791720

85.884792

0.191034

-0.090128 -0.411400 0.638631 0.530837

4s -17.137057 0.516674 0.300883 2.697952 58.410531

-0.003832 -0.265379

VALUES 3P -75.043622 0.220049 0.055995 6.269285

AND EXPECTATION VALUES 30 40 -61.427341 -8.474118 0.193849 0.552068 0.043971 0.352951 6.170565 2.385454 46.922958 10.045314

0.814760 0.041080 -0.005210

KINETIC ENERGY 13B50.80833611

VALUES

0.547261

ORB.ENERGY CR>

30 30 40 40

AND EXPECTATION

0.905799 0.110302

P BASIS,DRBITALS

2P 2P 3P 3P 4P 4P 5P 5P

ENERGY

-27701.57615159

1; 6 0

19.258801 -0.013561 -0.219652 -0.095417 0.775789 -0.815242 -0.396918 -0.003444 -0.000047 F BASIS,ORBITALS ORB.ENERGY



-2.5&47

1.301587 1.902031 0.992302 8.579230

-0.000864

-0.129760 -0.632915 1.070238 0.633314 -1.552882 0.657098 0.635152

0.013596 -0.002066 0.000682 -0.000238

o.oDOO45 -0.015470 -; . my 0:103741 -y;m;: 0:082860 -0.264864 -00. p2;; 0:556541

5P 1.463545 2.426274 0.876009 2.537616 65.746296 -0.006376 -0.070101 -0.039766 0.283403 -0.385315 -0.084657 0.647855 0.481687 AND EXPECTATION 4F -1.247852 0.647731 0.507371

1.918620



4.652481

273

0.901162

-1.654093



4F 4F

-0.000526 0.050076 0.215532 -0.377852 -0.338102 0.719401 -0.376457 -0.243456 0.655082 0.492927 0.006584 0.000058

-0.4:;531 3.675655 15.123635 0.335278

VALUES

14.371967

11.743428 5.343138

0.453459 0.690734

Atomic

Data and Nuclear

Data Tables,

Vol. 28. Nos. 3/4. May/July

1981

A. D.

and R. S. MCLEAN

MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE LUTECIlJR+

4F*14

SINBLET

71-2

S. TZ OUTER SHELLS

SVMETRV SPECIES NUUBER OF BASIS FUNCTIONS= NLMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

RUCLEARCHARGE= 71.000000 NO.OF

ELECTRUNS=

70

TOTAL ENERGY -13851.54741821 S BASIS,ORBITALS OR$.ENERGV



1s 72.261511 1s 47.752150 2s 2s 3s 3s 45 IS 55 5s 65 65 6s

34.950228

31.149557 21.702771 X7.788640

11.325641 8.432041 5.582522 3.742071 2.478038 1.644452

1.167743

P BASIS.ORBITALS

POTENTIAL ENERGY -27703.06365233

AND EXPECTATION -216;.;;0&~; 0:000609 70.453735

9951.530404

1102.561190 0.022018 0.554483

0.112973 -0.091751 0.078615

-0.311102 -0.939380 -0.042911 0.01Bo90 -0.WZlB4

-0.015502 0.009773 -0.002035 0.001252 -0.000402 0.000225

0.001318 -0.000389 O.OOB205 -0.000098 O.OWO68 -0.000027

-0.ooo109 o&W075 -0.000030 AND EXPECTATION

VIRIAL THEOREM -2.00000225

VALUES

-357.9soB6 0.090290 0.009560 16.507107

0.905497

KINETIC ENERGV 13851.51623412

1: 6 0

-B2.5;:352 0.229803

-2.6::722 1.290395 1.868620

-17.2:;390

-0.4iiO78 3.660529 15.012552 0.336317 0.900966

0.060198 6.334211 245.337984

0.516282 0.300402 2.700302 58.512249

-0.006194

-0.001069 -0.132548

-0.OWWl 0.050933

-0.312654 0.740992 0.382247

0.112154 -0.273923

-1.279254

0.562672 -0.338977 -0.295088 0.555899

-0.174466 0.105642

0.591702 0.030476 -0.006397 0.001819

-0.161288 0.392337 0.597544 0.143650

-0.267236 -0.595625

1.448954 0.178887 -1.413928 -0.053344 0.014621 -0.002978

0.001496 -0.000646 o.ooo434 -0.000172

1.002113 8.789150

-0.190244

0.622743 0.654998 0.018537 -; . fm:;

-0: 000640 0.000245

-0.000089

-0.015582 -0.036739 0.087096 0.058093 0.098926 -0.221678

VALUES 5P

ORB.ENERGV

2P 2P 3P 3P 4P 4P 5P

5P 5P

47.216377 32.949741 29.994491 17.478202

10.391912 7.460259 5.232163

2.354406 3.498766

0 BASIS.ORBITALS ORB.ENERGV CR>



30 30 4D 40 4D

28.211795 17.461853 11.617151 7.947851 5.260415

-34l.Bii737 0.076530 0.007098 16.506141 367.400864

12417;687879

-75.lii3BO 0.220076 0.056007 6.268393 81.882700 2635.249538

-0.090465 -0.845000 1;. tm7;

0: 003391 -0.002633 0.001243 -KEfi. AND EXPECTATION -6;.:kB;;

-0.015558 -0.488687 -0.105837 1.161004 0.062490 -0.026995 0.009226 -X : KE VALUES

-1;.:;z& 0:314873 2.601466 19.301751 579.992613 -0.014033 -0.217477 -0.100502 0.778536 -0.768643 -0.434415 -0.013200

0.001698 -0.ooo497 F BASIS,ORBITALS

-8.5E952

ORB.ENERGV

0.551592 0:043991

6.169214 46.908875 458.784737

Lyon 0:07W25 -y5; .

0.352697 2.388605

10.069505 85.072793 -0.070158 -0.429065 0.380897

-1.7ti274 1.447228 2.373477 0.887450 2.614266

67.982530 -0.W5880 -0.072136

-0.040205 0.286741 -0.356960 -0.143749

0.459159 0.576855 0.122276 AN0 EXPECTATION

4**2>

-1.4iiB74 0.669222 0.562862



4.656626 14.763804

4F 4F 4F

0.635561

14.997926

VALUES

1.903741

0.186249

8.106229

0.592449

3.981589

0.409201

0.153052

274

Atomic

Date and Nuclear

Data Tables,

Vol. 26, Nos. 3/4. May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE LUTECIUH

0*1

DOUBLET

0. DOUBLE

71-3

ZETA

SYWlETRY SPECIES N UMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 71.000000 NO.OF ELECTRONS= 71 VECTOR COUPLING COEFFICIENTS KDDO= -1.80000000000 KOOP= TOTAL ENERGY -13850.96322304 S BASIS,ORBITALS ORB.ENERGY CR>,

1s IS 25 2s 3s 35 4s 45 55 5s 6s 6s

72.330596 48.958234 35.242383 32.092002 20.307155 18.321712 11.412409 8.443297 5.328310 3.496647 2.054092 1.176834

P BASIS,ORBITALS ORB.ENERGY CR>

2P 2P 3P 3P 4P 4P 5P 5P

46.993636 32.958681 30.216199 17.432494 10.316743 7.238095 4.671031 2.839316

D BASIS,ORBITALS ORB.ENERGY

30 3D 40 40 5D 5D

27.568627 17.157298 10.902291 6.873400 3.561291 1.707799

0.05714285714

POTENTIAL ENERGY -27701.94373570

AND EXPECTATION

KDD4=

KINETIC ENERGY 13850.98051266

-82.1::628 0.229786 0.060191 6.334876 245.395390

0.899048 0.118100 -0.095513 0.082337 -0.021644 0.017563 -0.001752 0.000962 -0.000243 0.000114 -0.000032 0.000012

0.016765 0.543471 0.060108 -1.288471 -0.085957 0.058228 -0.003400 0.001784 -0.000416 0.000185 -0.000052 0.000020

-0.005432 -0.258818 -0.923834 1.747080 0.738714 -1.946534 -0.061274 0.016207 -0.002818 0.001245 -0.000328 0.000122

4s -16.787647 0.516688 0.300896 2.697824 58.405064 0.001336 0.127095 0.500613 -0.916909 -0.998744 1 .B87952 -0.601065 -0.677591 -0.017163 0.002685 -0.000702 0.000246

;

-2.2::705 1.310824 1.932308 0.985516 8.446394

-0.lii285 4.270648 20.730343 0.288533 0.611605

-0.000496 0.048929 0.167154 -0.320199 -0.493843 0.859146 -0.344268 -0.267172 0.628824 0.518692 0.015034 -0.002656

-0.000264 -0,011892 -0.051856 0.092229 0.113033 -0.207196 0;081877 0.082500 -01219607 -0;067360 0.553322 0.576910

VALUES

-74.6;!486 0.220052 0.055996 6.269202 81.901076 2635.752919

-13.6;:040 0.526966 0.315489 2.598706 19.260208 578.486249

5P -1.325451 1.481044 2.491701 0.866508 2.480589 64.113788

-0.094111 -0.839216 -0.080952 -0.006785 0.002689 -0.001701 0.000538 -0.000192

0.015719 0.488344 0.102042 -1.160340 -0.052687 0.018095 -0.004220 0.001371

-0.014143 -0.217004 -0.096777 0.774898 -0.810505 -0.401097 -0.004150 0.000026

0.006732 0.067810 0.040164 -0.279896 0.381031 0.080109 -0.660993 -0.470335

-0.179426 -0.821211 -0.047994 0.007099 -0.001334 0.000427

:

2 1

VIRIAL THEOREM -1.99999875

-341.3;:065 0.076528 0.007098 16.506460 367.413751 12418.312492

-61.0::623 0.193855 0.043975 6.170453 46.924283 458.898999

i

4 0

VALUES

-357.4:;189 0.090287 0.009560 16.507514 1102.573319

AND EXPECTATION

i

0.05714285714

-2167.6::763 0.021343 0.000609 70.453815 9951.612027

AND EXPECTATION

1; 6 0

VALUES

F BASIS,ORBITALS

-8.1:!126 0.552282 0.353635 2.385536 10.046259 85.867039

-0.2!:405 2.493005 7.335161 0.513723 0.560777 3.140637

0.082953

-0.014462 -0.084967 0.146254 0.072669 -0.485122 -0.680572

0.419397 -0.570303 -0.588995 -0.018008 0.002942

275

DRB.ENERGY CR>



4F 4F

11.734002 5.337249

Atomic

Data and Nuclear

AND EXPECTATION 4F -0.899565 0.647983 0.507873 1.918192 4.650683 14.363409

VALUES

-0.454324 -0.690066

Data Tables.

Vol. 26. Nos. 3/4. May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Root&an-Haxtrec-Fock

Atomic Wave Ffunctions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE

71-4

D*l DOUBLET 0. TZ OUTER SHELLS

LUTECIUR

RUCLEAR CHARGE = 71.WWOO NO.OF ELECTRONS= 71 VECTOR COUPLING COEFFICIENTS KWO- -1.80000000000 KWZ= TOTAL ENERGY

POTENTIAL ENERGY -27703.5OlB6947

-13851.75031159 S BASIS,ORBITALS ORB.ENERGY

4**2>

IS

72.269482

IS 47.973166 25 25 35 35 4s IS 5s 5s 6s 6s 6s

34.854621 31.384068

AND EXPECTATION -2167.7::6Bl 0.021343 0.000609 70.453757

9951.537138

-357.5::999 0.090290 o.w9560 16.507068

1102.554720

0.904678 0.113432

0.021290

0.551993

-0.097129

-0.248726 -0.996374

0.084136

21.564419 17.821073

'XE

-pCWg

-KE! -0:002604 0.001550

-$OlW;

-0.ow449

8.426108

5.577419 3.709260 2.488346

1.582019 1.008792

ORB.ENERGY

4**2>

47.604083 32.357417

27 SO49162 17.675898 10.805434 8.112446 5.788379

3.841739 2.470131

II BASIS,ORBITALS ORB.ENERGY

28.179475

50

1.452339

17.421351

11.429506 7.553542 5.230701 2.835237

O.OW232 -0:00008B O.OWO48 -0.oOW17

-x-E:

-o:OoOO19

AND EXPECTATION -341.45990 0.076530 0.007098 16.506080 367.403706

12418.539648

0:056W9 6.268464

KINETIC

-02.2::19* 0.229806 0.060200 6.334106 245.331175 -0.006035 -0.265683 -0.702804

1.550706 0.204792 -1.435778 -0.053523 0.014460 -X%E -0:00053B o.OW2B4 -0.oooo99

-13.8Z566 0.526447 !zEi

0.012568 0.518134 0.107080 -1.181207 -0.082365 0.037232 -0.010296 0.004442 -0.001234

-0.WB615 -0.240598 -0.111891 0.809222 -0.582417 -0.595918 -p4;04;;

AND EXPECTATION 30 -61.216832

ENERGY

VIRIAL

13851.75155788

19:3011Ba 579.728161

.

;

0.05714285714

81.883081 2634.957517

-EE

04

:

: 1

THEOREM

-1.99999991

-15.9:Lob 0.516289 0.300406

-2.3:;571 1.299510

2.700226 58.508446

0.995387 8.657150

0.001026

0.000023 0.050141 0.133267

1.898286

0.131709 0.369425 -0.795428

-0.293101 -0.200466 0.569714 -0.335170 -0.294630

-0.410328

1.306367 -0.622999 -0.655836 -0.017515 0.002041

0.558854 EB~~~~ -o:w4741

-zEt -o:OW122

O.Wl194

-O.&lb 4.263979 20.753143

0.289215 0.609639 -0.000050

-0.012619 -0 -034922 0.075591 0.050808 -0.145306 0.086178 0.079685 -0.178341 -0.133013 E% 0:306111

VALUES -7;Gzg;;

-0.088582 -0.885731 -0.038215 -0.004545 0.003170 -0.002539 O.WlO18

0.193896 0,043992 6.169221

KW4=

;

1: 6 0

VALUES

11.334202

P BASISJIREITALS

2P 2P 3P 3P 4P 4P 5P 5P 5P

0.05714285714

D

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONSNUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

-0:00136B

VALUES -B.t%ll

46.909368 458.804540

IE::: 21389085 10.0734W 86.117704

-0.157826 -0.830302 -x . wm:;

0.071157 0.429322 -0.433794

-0:003867 0.001104 -0.000329

-0.071025

-0.671223 0.001931 -0.000653

-1.3::593 1.464317 2.437389 0.877954 2.554610 66.178051 -0.003139 -0.080893 -0.043088 0.293602 -0.258964 -0.247491

0.301745 0.653556 0.221415 F BASIS,ORBITALS

-0.2%34 2.488553 7.482239 0.524045 0.594748

ORB.ENERGY CR>





3.415981 -0.014579 -0.085002 0.096099 0.158561 -0.164681 -0.580327 -0.481962

276

AND EXPECTATION 4F

4F 4F 4F

14.957590 8.068145

3.948033

Atomic

Data and Nuclear

VALUES

-1.059542 0.670314 0.665517 1.902416 4.652218 14.747879 -0.188524 -0.595320 -0.405323

Data Tables,

Vol. 26, Nos. 3/4, May/July

198

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE HAFNIUMt

72-1

D*l DOUBLET D. DOUBLE ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS q OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 72.OOOOOO NO.OF ELECTRONS= 71 VECTOR COUPLING COEFFICIENTS KODO= -1.80000000000 KDDP= TOTAL ENERGY -14320.21528720

S BASIS.ORBITALS ORB.ENERGY



1s 73.348888 1s 49.512216 25 2s 3s 35 4s 45 5s 5s 6s 6s

-369.608156

0.021044 0.000592 71.453022 10235.615093

0.088962 0.009280 16.754724 1135.704575

0.899203 0.118506

-0.001847

1.480745

4**2>

46.384931 32.730267 30.381079 17.734224 10.539860 7.438080 4.875596 3.046619

D BASIS,ORBITALS ORB.ENERGY

4**2> 28.110332 17.521427

11.232269 7.163581 3.998301 2.118278

0.017075 0.545670 0.056411 -1.285927 -0.066401 0.036977 -0.003200 0.001808 -0.000470 0.000226 -0.000074 0.000029

0.001091 -0.000310 0.000156 -0.000052 0.000020 AND EXPECTATION -353.2::747 0.075385 0.006886 16.754517 378.480560

VALUES 3P -78.084324 0.216410 0.054156 6.375481 84.663908

12979.898909

2766.466585

-0.118547 -0.842991 -0.049356 -0.007417 0.002975 -0.001925 0.000629 -0.000228 AND EXPECTATION

KDD4=

0.021806 0.504791 0.079431

-1.161124 -0.053482 0.018750 -0.004483 0.001468

KINETIC ENERGY 14320.21589916

-85.6:;060 0.226105 0.058276 6.440310 253.612339 -0.005865 -0.259824 -0.890700 1.713454 0.470089 -1.675201 -0.062689 0.018127 -0.003446 0.001618 -0.000496 0.000190

0 6 2

:

t

1

i

THEOREM

-1.99999996

4s -18.046068 0.507032 0.289705 2.751092 60.764610

-2.8::899

1.256966 1.772028 1.029904 9.323094

0.001190

-0.000182 0.050398 0.169290 -0.327481 -0.329288 0.702617 -0.340899 -0.297710 0.610466 0.544572 0.015775 -0.002154

KE -Ok85869 -0.667377 1.552532 -0.601137 -0.674030 -0.018007 0.002778 -0.000813 0.000286

2.228532 0.915609 2.790561 74.020355

-0.017851 -0.224268 -0.089342 0.782989 -0.803918 -0.409820 -0.004008 -0.000026

0.008380 0.073272 0.039536 -0.295613 0.393171 0.099023 -0.669261 -0.464414

-9.liY677 0.539228 0.336806 2.442478 lo.516288 91.580180

-0.6::806 2.045167 4.846144 0.620123 0.829046 5.122446

-0.174683 -0.823419 -0.050876 0.007980 -0.001729 0.000592

0.080623

-0.018092 -0.105010 0.167872 0.115832 -0.496181 -0.647757

277

6s -0.457755 3.522023

13.901765 0.350844 1.003637 -0.000199 -0.015542 -04059609 01110545 0.099358 -0.218884

0.105311 0.107351 -0.260609 -0.120515 0.567167 0.551701

-1.8:;624

1.403572

F BASIS,ORBITALS

-64.1i!403 0.190458 0.042435 6.278583 48.566843 482.954260

-0.546043 -0.609052 -0.022426 0.003411

VIRIAL

-14.8:!133 0.516481 0.302975 2.652671 20.059512 612.286211

VALUES

0.425791

ii

0.05714285714

VALUES 2s

1s -2232.097612

11.564272

ORB.ENERGY

30 3D 4D 4D 5D 5D

AND EXPECTATION

-0.097467 0.084014 -0.016903 0.012387

P BASIS,ORBITALS

2P 2P 3P 3P 4P 4P 5P 5P

POTENTIAL ENERGY -28640.43109637

35.901936 32.605372 21.368810 18.474632 8.626241 5.583625 3.739334 2.360632

0.05714285714

1; 6 0

ORB.ENERGY CR>




12.153801 5.637915

Atomic

Data and Nuclear

AND EXPECTATION 4F -1.648168 0.617637 0.459240 2.000248 5.028321 16.040285

VALUES

-0.448281 -0.689658

Data Tables.

Vol. 26. Nos. 3/4. May/July

lQB1

A.D.McLEANand

R.S.McLEAN

Rootham-Hartme-Fock

Atomic Wave Fhctions,

Z = H-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 72-2 HAFNIUN+ D*l DOUBLET 0. TZ OUTER SHELLS

SYMTRY SPECIES NUM8EROF BASIS FUNCTIONS= 1: NlM8ER OF CLOSED SHELLS = 6 OPEN SHELL OCCUPATION = 0

IRJCLEARCHAR6E = 72.OOOOOO ND.OF ELECTRONS=71 VECTOR COUPLING COEFFICIENTS KDDO= -1.80000000000 KDD2= 0.05714285714 TOTAL ENERGY -14320.92848207

KW4=

POTENTIAL ENERGY -28641.83518743

0.05714285714

KIRETIC ENERGY 14320.90870536

VIRIAI. THEOREM -2.OOOW124

S 8ASIS,OR8ITALS AND EXPECTATION VALUES OR$.ENERGY -223$& 0: ooo592 71.452966 wRc*2> 10235.539681 1s 25 2s 35 3s

48.465912 73.294135 36.052214 31.922747 21.804424 18.345537

-0:016850 0.011581

8%:::: -0:201050 -1.048028 -0.050728 0.024674

4s 11.700178 8.781434 5s 5.833533 5s 3.972852 6s 2.751503

-0.002232 0.001395 -0.ODO466 o.OOD280 -0.WOl39

-KEGI -0:000513 o.ooo293 -0.000143

6s

-0.000032 0.000087

-0":E

1.295401 1.849560

0.114875 0.904226 -EE

-369.2332 0.088964 0.009281 16.754310 1135.687806 -0.007058 -0.266047 -0.578181 1.418381 0.327469 -1.541630 -0.063561 0.018497 -0.003971 0.002148 -0.ooD954 O.OOU578 -0.000210

-18.&88 0.506708 0.289317 2.753102 60.853580

-2.8:;834 1.248848 1.748732 1.037631 9.495368

-0.4::745 3.512816 13.840435 0.351476 1.001602

0.001420

0.000250 0.051741 0.112899 -0.276113 -0.255086 0.632018 -0.300739 -0.351876 0.523328 0.619379 0.043657 -0.006914 0.001742

-0.000122 -0.016165 -0.035429 0.087859 0.080794 -0.200532 0.096076 0.118114 -0.211283 -0.189465 0.303389 0.594953 0.246433

Et: -0: 722949 -0.525560 1.414591 -0.548257 -0.721858 -0.025279 0.004604 -0.001854 O.WlW3 -0.000350

P BASIS,ORBITALS AND EXPECTATION VALUES ORB.ENERGY -353.3::319 0.075387 4**2> 0.006887 16.754177 378.477579 <1/Rn3> 12981.303753 2P 2P 3P 3P 4P 4P 5P 5P 5P

48.172798 32.811819 27.777226 18.034313 10.920779 8.845541 7.080241 4.489029 2.@30480

D 8ASISJtR8ITAlS DR8.ENERRY CR, 30 28.815402 30 17.824108 40 11.789893 40 7.900483 SD 5.665743 SD 3.321039 50 1.887796

-0.089817 -0.885578 -0.035490 -0.006413 0.006851 -0.006677. O.W2191 -0.OOD687 o.ooD197

-78.2;771 0.216431 0.054166 6.374867 84.651801 2766.286110 0.014091 0.516798 0.111383 -1.179818 -0.117771 0.073740 -0.016686 0.001007 -0.W1031

-14.9ii512 0.516070 p2m2;;

-1.8:!514 1.391839 2.191906

20:092715 613.313269

EE 75:713009

-0.009361 -0.240909

0.003333 0.084705 0.043870 -0.302888 0.218597 0.301955 -0.120126 -0.710556 -0.335016

-8iE! p7;5 -0:111145 0.003126 -0.001204

AND EXPECTATION VALUES

F BASIS.OR8ITALS AND EXPECTATION VALUES

-64.3;971 0.190490 0.042448 6.277544 48.554363 482.897068

-9.2:!216 0.538607 0.336001 2.U5383 10.539040 91.796218

-0.6%60 2.028141 4.809484 0.630003

-0.150867 -0.832844 -0.072026 0.016226 -0.005117 0.001651 -0.000496

0.087894 0.434881 -0.401842 -0.885392 -0.086030 O.OD1421 -0.WO589

-0.016640 -0.106578 0.113591 0.193082 -0.137745 -0.585629 -0.454485

. :%z

278

OR8.ENERGY CR>

-1.7&01 0.634552 0.500725 1.987505 5.034940 16.444195

4F 15.560934 4F 8.504070 4F 4.285872

-0.177406 -0.591767 -0.407439

CR**&

Atomic

Data and Nuckw

Data Tables,

Vol. 26. Nos. 3/4. May/July

1081

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE HAFNIUM

0*2

TRIPLET

F. DOUBLE

ZETA

NUCLEAR CHARGE = 72.000000 NO.OF ELECTRONS= 72 VECTOR COUPLING COEFFICIENTS KOOO= -0.80000000000 KDOP= TOTAL ENERGY -14320.47603157

S BASIS.ORBITALS

-0.10612244900

POTENTIAL ENERGY -28640.97872576

AND EXPECTATION -2231.7&90 0.021044

-369.2::620 0.088962



0 .ow592 71.453030 10235.594437

0.009280 16.754699 1135.676949

IS

73.356007

0.898106

IS

49.965001

0.118611

2s 2s 3s 3s 45 45 5s 5s 6s 65

35.070000 33.112833

-0.154883 0.142777

22.131900

-0.013445

18.284521

0.014765 0.542348 0.430471

-1.650194 -0.058813

0.008588

0.025528

-0.001612

-0.002699

8.579660 5.498964 3.634896

o.ooo953 -0.000248 0.000114

2.114933 1.223353

-0 .OWO32 0.000012

0.001522 -0.000358 0.000156 -0.owo43

11.461970

P BASIS,ORBITALS

O.WOO16

AND EXPECTATION

SYHNETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUUBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

1: 6 0

i t

KDO4= 0.03673469388 KINETIC ENERGY 14320.50269418

VIRIAL

THEOREM

-1.99999814

VALUES

ORB.ENERGY


72-3

60.749152

-2.4:;579 1.265873 1.800056 1.022815 9.176957

-0.2::665 4.OB4486 18.987742 0.302590 0.686643

0.000022 0.128977

-0.000863 0.050509

-0.000216 -0.012451 -0.097596

-85.2:;021 0.226108 0.058278 6.440211 253.590443

-17.6::012 0.507059 0.289733 2.750872

-0.003953 -0.259667 -1.717713 2.536984 0.303585

-1.510059 -0.059487 0.017480 -0.003064 0.001334 -0.000341 0.000124

0.884116 -1.295322 -0.464672

1.343593 -0.622293 -0.650591 -0.016790 0.002531 -0.000664 0.000229

0.305528 -0.459924 -0.234928 0.601852 -0.355480 -0.272323

0.639681 0.515136 0.013858 -0.002181

0.139318 0.053132 -0.149842 0.085437 0.087718 -0.232406 -0.063174 0.560224 0.571716

VALUES 5P

ORB.ENERGY CR>

2P 2P 3P 3P 4P 4P 5P 5P

4**2>

-352.;!742 0.075385 0.006886



16.754511 378.485189 12980.825551

47.433701 33.220909 30.368343 17.747293 10.544544 7.464738 4.834752 2.964457

0 BASIS,ORBITALS ORB.ENERGY

4**2>

30 3D 40 40 50 50

6.375395 84.662011 2766.375246

-0.097813 -0.847346 -0.067894 -0.006718 0.002739 -0.001752 0.000546

-0.000196 AND EXPECTATION -63.8:!028 0.190456 0.042435 6.278627 48.567028 482.944331

28.065352 17.500032

-0.176338 -0.822818

11.167843

-0.049488

7.098832 3.766722 1 .B93208

-77.7::539 0.216412 0.054158

0.007565 -0.001470 0.000494

0.016232 0.497011 0.096368 -1.163074 -0.054089 0.018851 -0.004276

0.001388

-14.5~~008

0.516479 0.302969 2.652637 20.058816 612.263448

72.206640

-0.014248 -0.222500

0.006900 0.072020

-0.096211 0.783411 -0.798580 -0.413876 -0.004907 0.000149

VALUES -B.7::862

0.539137 0.336680 2.442768

10.518516 91.611825 0.081782 0.424490 -0.560688 -0.597573 -0.018513 0.003025

-1.491419 1.419525 2.285297 0.905964 2.729023

0.041397 -0.292357 0.388117 0.095395 -0.678232 -0.457335 F BASIS,ORBITALS

-0.3::927 5.718972 0.579817

-0.097842 0.164365 0.088843 -0.525023 -0.632162

279

0.617821 0.459565



1.999853



0.723200 4.336277 4F 4F

5.026628

16.032749

12.148967

-0.448683 -0.689374

5.634342

Atomic

Data and

VALUES

-1.276692

ORB.ENERGY

2.206337

-0.016305

AND EXPECTATION 4F

Nuclear

Data Tables.

Vol. 26. Nos. 3/4. May/July

1981

A. D. MCLEAN

Root&m-Hartme-Fock

and R. S. MCLEAN

Atomic Wave F’unctions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TABLE HAFNIIM

0*2

TRIPLET

72-4

F. TZ OUTER SHELLS

SYmETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS OPEN SHELL OCCUPATION =

WUCLEAR CHARGE = 72.OOWOO NO.OF ELECTRONS= 72 VECTOR COUPLING COEFFICIENTS KWo= -0.80000000000 KW2= -0.10612244900 TOTAL ENERGY -14321.20033757 S BASIS,ORBITALS OR$.ENERGY

4**2> *l/R>

1s 73.343414 1s 49.593608

POTENTIAL ENERGY -28642.38210432

AN0 E;EECTATION -223:.;;~~; o:ooo592

KW4=

KINETIC ENERGY 14321.18176675

-369.3:;241 0.088964 0.009281

71.452991 10235.571958

16.754273 1135.663223

0.899442 0.117955 -0.159844 0.147259

0.017323 0.543884 -1.606345

-0.005241 -0.260267

-1.668441

-0.062165 0.026494

11.495092

-0.W1831

-; .~ow;

8.644611

0.001158

5s 65 6s 6s

3.830141 5.709052

-0.000357 0.000195

-i-E:2

-0.OWO81

-oh0137

-0.060159 0.018287 -0.003611 O.Wl780 -0.000669

o.WOo44 -0.WOOl6

o.OWO74 -0.WW26

0.000350 -0.000124

ORB.ENERGY CR> cl/R**2, dl/R**3> 2P 2P 3P 3P 4P 4P 5P 5P 5P

47.741993 33.046805 29.749390 17.846205 10.670382

7.981089 2.671379

.

AND EXPECTATION

-77.8%43 0.216435 0.054167 6.374662 84.646736

12980.690410

2766.150639

-0.094292 -0.863575 -0.053538 -0.007571 0.005218

-zE: -0:000871 0.000235

2.487365 0.2B41w -1.487665

0.016546 0.502343 0.098893

-1. I64692 -0.078619 0.043121 -0.014235 O.W4447 -0.001085

-14.6::424 0.516050 0.302445 2.655165 20.097656 613.706813 -0.013602

-0.226931 -0.100285 0.788915 -0.710730 -0.467398 -0.030757 0.002058 -0.000777

0 BASIS,ORBITALS AND EXPECTATION VALUES ORB.ENERGY

4**2> 30 30 40 40 5D 50 50

28.676877 17.763312

11.692797 7.746803 5.327676 3.044355

1.638200

-63.9::611 0.190489 0.042448 6.277554 48.553952 482.869967 -0.155288

-0.831492 -0.067133 0.013865 -0.w4115 0.001363 -0.wo405

THEOREM

-2.WOOO130

-17.7::964

-2.5::074 1.257502

0.506721 0.289328 2.752980 60.845831

1.775837 1.030695 9.352184

0.000373

0.129906 0.843778 -1.253623 -0.439753

1.315938 -0.605263 -0.664944

-0.019701 0.002970 -0.w1109 0.000522

-0.000179

-0.000287 0.050549 0.310455 -0.467007 -0.213584 0.581750 -0.332837 -0.309723 0.574333 0.576455 0 -032789 -0.004323 O.Wl106

-0.2:541 4.086225 19.090204 0.302812 0.683176 0.000009 -0.012949 -0.083059 0.123748 0.054994 -0.151172 0.086836 0.085529 -0.190568 -0.129241 0.307815 0.578947 0.284895

VALUES

-352.9:!614 0.075387 0.006887 16.754186 378.474756

6.341253

4.192318

0.384365

-85.3&65 0.226123 0.058284 6.439598 253.550794

-0.013602 om8474

P BASIS,ORBITALS

VIRIAL

VALUES

35.110726 33.127776 22.366277 18.258932

1.031173

1: 6 0

0.03673469388

2s 2s 35 3s 4s 4s

2.559711 1.617901

of Tables

-8.8!:314 0.538506 0.335879 2.445825 10.542466

91.832368 0.070176 0.434018 -0.428639 -0.679439

-0.068091 0.003155 -0.000948

-1.5::794 1.407682 2.248940

0.914944 2.789731 73.940699 0.005103 0.078024

0.039137 -0.292864 0.315538 0.218572 -0.236181 -0.689043 -0.264671 F BASIS.ORBITALS

-0.3;:825

2.194186

ORB.ENERGY

5.739589 0.589505 0.756613 4.617845


-0.015948 -0.097865 0.111273 0.174626



4F 4F 4F

15.501378 8.455932 4.249298

AND EXPECTATION

VALUES

-1.4::496 0.635432 0.502723 1.986275 5.030507 16.426553 -0.180467 -0.594731 -0.402544

-0.178642

-0.593519 -0.435283

280

Atomk

Data and Nuclear

Data Tables,

Vol. 28, NOS. 34. May/July

1981

Roothaan-Hartree-Fock

A. D. MCLEAN and R. S. MCLEAN

Atomic Wave Functions, 2’ = 55-92

TABLES. Basis-Set Expansions 207for Explanations of Tables

See page

TABLE TANTALUM+

D*2

TRIPLET

F. DOUBLE

ZETA

NUCLEAR CHARGE = 73.000000 NO.OF ELECTRONS= 72 VECTOR COUPLING COEFFICIENTS KDDO- -0.80000000000 KBD2TOTAL ENERGY -14798.78760006 S BASIS,ORBITALS ORB-ENERGY

4**2>





1s 74.229016 1s 48.595714 25 2s 3s 3s 45

36.030009

31.549393 21.570844

4s

18.404669 11.749640 8.713631

55 5s 6s

5.665087 3.807765 2.431891

65

1.521194

P BASIS,ORBITAL

-0.10612244900

POTENTIAL ENERGY -29597.57378859

AND EXPECTATION

1s -2297.158781 0.020753 0.000576 72.452237

10523.456598

0.087675

o.oo9013 17.001903 1169.355659 0.022888 0.562600 -0.428571 -0.837482 -0.038240

-0.078828 0.065512 -0.018006

0.019766

0.012690

-0.001771 0.001006 -0.000269 0.000128 -0.000042 0.000016

-0.002035 0.001166 -0.000337 0.000171 -0.000057 0.000022 .S AND EXPECTATION

SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

1: 6 0

KBD4= 0.03673469388 KINETIC ENERGY 14798.786m353

VIRIAL THEOREM -2.00000010

VALUES 2s

-381.601389

0.910714 0.107580

73-1

-88.aiiol2 0.222543 0.056453 6.545661

261.942857 -0.006373 -0.272572 -0.458017 1.335450

0.196126 -1.449791 -0.052453 0.013672 -0.002549 0.001211 -0.000365 0.000135

-18.9iz674 0.497664 0.279046 2.804757 63.190210

-3.0::263

1.216998 1.659983 1.066144 10.066984 0.000144

0 .ooial3 0.134774 0.264052

0.053675

-0.712309 -0.470425

1.397353 -0.641781 -0.649852 -0.013268 O.Od1361 -0.000418 0.000136

0.095631 -0.270106 -0.252878 0.652336 -0.370250

-0.291678 0.654753 0.506773 0.011022 -0.00103a

-0.4%59 3.400329 12.970987 0.364076

1.092940 -0.000291 -0.016663 -; . pl; 0:075091 -0.203736 0.115277 0.106723 -0.284084 -0.097593 0.577018 0.540175

VALUES 4P

ORB.ENERGY

2P 2P 3P 3P 4~ 4P 5P 5P

47.324421 33.435588 30.995360 18.042014 10.728921 7.617102 5.034585 3.164736

0 BASIS,ORBITALS ORB.ENERGY

4*+2> 3D 30 4D 40 5D 50

28.536597 17.838429 11.474080 7.365130 4.133645 2.245806

-15.709171 0.506290 0.291051

-364.9:!407 0.074276 0.006684 17.002564 389.717913

-Bl.&27 0.212888 0.052407 6.481668 87.470962

13559.482963

2901.446816

647.768308

0.020189

-0.017444 -0.222591 -0.095064 0.788635 -0.805611

-0.111379 -0.841739 -0.058569 -0.007248

0.500485 0.089251

0.002987 -0.001967

-1.163256 -0.054391 0.019547

0.000643 -0.000231

-0.004637 0.001504

AND EXPECTATION 3D -67.OikO50

0.187176 0.040974 6.386728 50.236881 507.793592 -0.174118 -0.823439 -0.051046 0.008038

-0.001729 0.000609

VALUES All -9.aii373

0.526528 0.320837 2.500500

11.005605 97.638750 o.oBo770 0.429887 -0.543185

-0.612495 -0.021433 0.003281

2.707292

20.884915

-0.408795 -0.003956 -0.000048

-2.O::BSl 1.351132 2.063070 0.953288 3.041406 82.473234 0.008383 0.074780 0.042465 -0.305625 0.404283 0.107281 -0.685094

-0.453109 F BASIS,ORBITALS

-0.7%53 1 .a98502

ORB.ENERGY CR>

4.169267 0.669444 0.973716



6.290536

-0.019344 -0.114366 0.181876

4F 4F

12.558197’ 5.927339

AND EXPECTATION

VALUES

-2.0::551 0.591043 0.418844 2.079506 5.408174 17.787407 -0.442989 -0.689319

0.124462 -0.532701 -0.608079

281

Atomic

Data and Nuclear

Data Tables.

Vol. 26. Nos. 3/4, May/July

198’

A. D. MCLEAN

ad R.- S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TABLE TANTALUM+

0*2

TRIPLET

F. TZ OUTER SHELLS

NUCLEAR CHARGE = 73.000000 NO.OF ELECTRONS= 72 VECTOR COUPLING COEFFICIENTS KDDD= -0.80000000000 KDDP= TOTAL ENERGY

POTENTIAL

-14799.44849985 S BASIS,ORBITALS DRB.ENERGY





1s

74.247057

1s 48.628356 2s 35.965312 2s 35 3s 4s 45 5s 5s 65 65 65

31.699859 21.763190

18.511374 11.988322 8.955443

5.973391 4.105606

2.916532 1.962724 1.359020

P BASIS,ORBITALS ORB.ENERGY CR>

CR**&

2P 2P 3P 3P 4P 4P SP 5P 5P

47.762410 33.187785

29.889571 18.162214 10.842748 8.136543

6.693812 4.428433 2.877268

D BASIS,ORBITALS ORB.ENERGY CR>

4**2>

30 30 40 4D 50 50 50

29.059234 18.062760

11.878790 7.885996

5.410989 3.296763

1.944396

-0.106122449W ENERGY

-29598.85258357

AND EXPECTATION -2297.2&28 0.020753 0.000576

72.452212 10523.474756

O.W9014 17.001496 1169.313664 0.023013 0.561777 -0.410680 -0.852235 -0.043550 0.022826 -0.002499

0.109274 -0.086225 0.072960

-0.019668 0.013985 -0.002558

0.001559

73-2 SYMETRY SPECIES NUH8ER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

KINETIC ENERGY 14799.40408372

0.001493

-89,Oi:892 0.222553 0.056457 6.545206 261.902969 -0.006235 -0.272527 -y;w;; 0:24W71

-1.483195 -0.058792 0.0 5630

-0.DDo479 O.OW284

-0.0 A 3395

-%zff

-0.000138 o.oDDo79

-0.000827 0.000460

-0:000034

-0.000028

-365.0&63 0.074278 0.006685

0.212906 0.052414

6.481108

389.709552

87.459395

13559.694618

2901.292869

-0.105396 -0.866340 -0.037638 -0.008282 0.006120 -0.006217

0.002948 -0.W1041 D.OW281 AND EXPECTATIDN -67.&28 0.187201 0.040984 6.385843 50.225571 507.720286

-0.156294 -0.831002 -0.066220

0.014098 -0.004546 0.001835 -0.000563

d

5 : 2

i

VIRIAL THEOREM -2.00000300

O.Wl901 -0.000159

-19.0::362 0.497383 0.278717 2.806569 63.270281

0.001328 0.135628

0.271966 -0.714903 -0.505041 1.424409 -0.550978 -0.731307 -0.022999 0.003717 -; . w;;

-3.02931 1.210735 1.642638 1.072563 10.215872

12.937264 0.364459 1.089971

0.000319 0.053714

-0.000132 -0.016914

0.106142 -0.280935 -0.254485 0.652169 -0.305140 -0.370347 0.538347 0.608428

0.043891 -0.004974 0.001144

-0:000221

-0.4;;945 3.394568

-0.034362 EK: -0: 208839 0.098505 0.125105

-0.219682 -0.189934 0.278776

0.590109 0.281538

VALUES -81.2;:036

17.002247

E

KDD4= 0.03673469388

-0.000544 o.oDD339

AND EXPECTATION

D 1: 6 0

VALUES

-381.6::776 0.087677

0.909431

of Tables

4P -15.802728 0.505939 0.290633 2.709416

20.917380 648.930330

0.019169

-0.014794

0.511436 0.090046

-0.232636

-1.167001 -0.083001

0.049313 -0.017198 0.004831

-0.W1171

-0.098166 0.796777 -0.723415 -0.453401 -0 *010309

O.WlO49 -0.DOO570

VALUES

-9.8&S 0.526021 0.320209 2.503038

11.025911 97.834669 II.071131 0.437211 -0.439242 -0.674933 -0.062337 0.004204

-0.001146

-: .c&& 2 1037943 0.960513 3.092520

83.940811 0.005643 0.083092

0.039812 -0.306761 0.329416 0.233937 -0.218671 -0.709033 -0.266891 F BASIS,ORBITALS

AND EXPECTATION

VALUES

-0.7;!639

1.885996 4.145484

%*ENERGY

4**2>

0.677883



1 .w5340 6.567699



-0.018450

-0 *115097 0.136690 0.194042 -0.201202 -0.603239 -0.371458

282

4F 4F 4F

16.067333 8.863172

4.566519

Atomic

Data and Nuclear

-2.1::572 0.604870

0.451184 2.068122 5.415389 18.195062 -0.171414 -0.591723 -0.404115

Data Tables.

Vol. 26. Nos. 3/4, May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page

207 for

TABLE TANTALUM

D*3 QUARTET F.

DOUBLE ZETA

NUCLEAR CHARGE = 73.DDDDDD NO.OF ELECTRONS= 73 VECTOR COUPLING COEFFICIENTS KDDO= -0.46666666667 KDDP= -0.07891156463 TOTAL ENERGY -14799.09560037 S BASIS,ORBITALS ORB.ENERGY

1s 1s 2s 25 35 3s 4s 4s 55 55 65 6s

74.327474 50.082343 36.101929 33.034250 21.361263 18.858822 11.940947 8.898544 5.626947 3.732046 2.218956 1.260830

P BASIS,DRBITALS ORB.ENERGY

CR**?> 2P 2P 3P 3P 4P 4P 5P 5P

47.946839 33.622961 30.738149 18.056631 lo.763320 7.684282 4.998595 3.082956

D BASIS,DRBITALS DRB.ENERGY

30 3D 40 40 5D SD

28.539519 17.834628 11.424644 7.318455 3.963061 2.042441

POTENTIAL ENERGY -29598.21600563

of Tables

73-3 SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

1: 6 0

KDD4= -D.D1541950113 KINETIC ENERGY 14799.12040526

VIRIAL THEOREM -1.99999832

AND EXPECTATION -2296.7;;443 0.020753 0.000576 72.452273 10523.552860

VALUES 2s -381.210967 0.087675 0.009013 17.001873 1169.316641

Explanations

0.902142 0.115085 -0.102698 0.089697 -0.019209 0.014817 -0.001838 D.DDlOll -0.000252 O.ODO119 -0.000033 0.000012

0.017243 0.547823 0.038251 -1.271131 -0.073587 0.045453 -0.003357 0.001771 -0.000407 0.000183 -D.ODOO50 D.DDOD18

-88.5;:223 0.222545 0.056454 6.545552 261.939694 -0.005458 -0.262166 -0.983102 1.814969 0.567633 -1.778201 -0.063042 0.016346 -0.002681 0.001199 -0.000306 D.DODlD9

4s -18.577941 0.497687 0.279070 2.804552 63.178376

-2.6:;638 1.225232 1.684992 1.059080 9.915506

-0.2!:124 3.939578 17.688148 0.314428 0.751853

0.001104 0.130077 0.527573 -0.949752 -0.812868 1.710958 -0.557246 -0.723089 -0.018596 0.002981 -0.000751 0.000253

-0.000400 0.051873 0.187750 -0.350110 -0.414773 0.799769 -0.328735 -0.322863 0.666836 0.494408 0.011256 -0.001499

-0.000359 -0.012859 -0.061196 0.105338 0.095167 -0.197051 0.077905 0.103055 -0.246505 -0.051279 0.565472 0.566429

AND EXPECTATION -364.5:!496 0.074276 0.006684 17.002551 389.720430 13560.043288

VALUES 3P -80.793623 0.212891 0.052408 6.481574 87.468340 2901.257895

4P -15.320401 0.506288 0.291047 2.707272 20.884326 647.722303

5P -1.653524 1.365499 2.112215 0.943834 2.978306 80.570543

-0.099799 -0.849685 -0.062999 -0.006728 0.002812 -0.001819 0.000558 -0.000199

0.016584 0.500640 0.095447 -1.165136 -0.055127 0.019486 -0.004289 0.001382

-0.014680 -0.224814 -0.097729 0.790786 -0.789928 -0.423305 -0.005577 0.000242

0.007214 0.074856 0.043151 -0.303405 0.394839 0.109178 -0.693475 -0.446970

AND EXPECTATION

VALUES

F BASIS,DRBITALS

-66.6::954 0.187174 0.040974 6.386784 50.237475 507.799487

-9.4;!962 0.526446 0.320728 2.500795 11.007985 97.673063

-0.3;:775 2.023721 4.796156 0.632666 0.869040 5.483202

-0.174102 -0.823894 -0.050565 0.007937 -0.001563 0.000533

0.081057 0.429272 -0.553618 -0.604066 -0.018544 0.002920

-0.017700 -0.107676 0.177235 0.102748 -0.551678 -0.602084

283

ORB.ENERGY



4F 4F

12.551175 5.922298

Atomic

Data and Nuclear

AND EXPECTATION 4F -1.668409 0.591259 0.419213 2.079011 5.405980 17.777232

VALUES

-0.443588 -0.688878

Data Tables.

Vol. 26. Nos. 34, May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

of Tables

TABLE 73-4 TANTAM

0*3

QUARTET

F. TZ OUTER

SHELLS

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUUBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 73.OOOODO NO.OF ELECTRONS= 73 VECTOR CDUPLING

KDD29 -0.07891166463

TOTAL ENERGY -14799.76877939

ORB.ENERGY



1s

74.324872

1s 49.528844 25 2S 3S 3S 45 4S 55 5s 6S 6S

6S P

-2296.8::671 0.020753 0.000576 72.452240 10523.545461

-D.W2DB8 0.001248 -0.ODD369 O.OOD2D5

3.980715

1169.282063 0.019537

0.902820

0.552820 -0.092986

-1.148630 -0.057188

0.011804

0.029102 -0.002976 0.001708 -0.OOD458 O.DDO241

2.671688

1.680329 1.064133 8ASIS,OR8ITAlS



-i*Ei

-%El

-O:DDDO16

-O:DDOOl8

AND EXPECTATION -36p&;

pW2;9"

389.710254

87:454984

13559.890985

2901.012257

48.166479

-0.097296

0.016987

33.516543 30.400592 18.120603 10.856148

-0.859941 -0.054030 -0.007548 0.004585

8.041669

-0.003984

6.002352 4.078677 2.648752

0.001843 -0.ooo900

D 8ASIS,OR8ITMS ORB.ENERGY

*l/R**3>

28.944072 18.WBO40

11.784259 7.740612 5.020379 2.983926

1.674855

0.000251 AND EXPECTATION 3D

-88.6::681 0.222556 0.056459 6.545090 261.906025 -0.006804 -0.264088 -0.666351

1.497398 0.412737 pl6l;;; 0:018716 -0.003536 0.001797 -0.000661 0.000337 -0.000118

-18.6::315 0.497397 0.278732 2.806431 63.263309

0.001261 0.132059 0.344330 -0.762933

-0.605360 1.492209 -0.509511 -0.759922 -8 mm;; -pOO;~; -0: 000261

-15.4:!567

-2.7::099 1.218756 1.666907 1.065640 10.067380 0.000148 0.052165 0.130209 -0.293535 -0.295027 0.675549 -0.284730 -8. ym; D:581615 0.033650 -0.004087 0.001048

-0.2!:323

3.943013 17.801153 0.314598 0.748723 -0.OOD114 -0.013481 -0.035606 0.078506 0.076600 -0.177012 0.074343 0.106554 -0.194509 -0.132852

0.308914 0.580012 0.287255

EE: 2 : 709465 20.918225 648.989237 -0.014441 -0.227148

-1.6:588

1.356644 2.086449 yl;; 82:073000 Ez: O:D40838 -0.303090 0.339584 0.204591 -0.342696 -0.646288

-0.001169

-0: 001015

-0.195495 F BASIS,ORBITAlS

VALUES

0.187201 0.040984 6.385854 50.225358 507.702469

:-f:E: 2 : 503449 11.029254 97.871345

0.001493 -0.000461

-2.00000384

-0.100463 0.794029 -0.726581 -0.466909 -; .022;;;

-66.7ii179

-KE -0: 003551

VIRIAL THEOREM

ENERGY

14799.71197517

iE::El -1:165682 -0.070761 0.034436 -0.011147 0.004589

4D -9.sii114

-0.160186 -0.829838

KINETIC

VALUES -~.~~;

17.002238 D:W6685

KDD4= -0.01541950113

VALUES

-381.2:474 0.087677 0.009014 17.001467

0.115861

12.009676



3D 30 4D 40 5D 50 5D

AND EXPECTATION

-0.088412 0.074300 -0.016753

DRB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P 5P

POTENTIAL ENERGY -29599.48075456

36.705322 32.730345 22.095034 18.774845 9.033490 5.891728

6 0

COEFFICIENTS

KDDO- -0.46666666667

S 8ASIS,OR8ITAlS

1:

-y&z&

ORB.ENERGY

AND E;;ECTATION

4:839014



-1.794147 0.605579 0.462712

E%



5.411162 18.177185


51742286 -0.017613 -;. ;wm;

4F 4F 4F

15.996107 8.807827 4.527303

VALUES

2.067013

-0.174922 -0.694946

-0.398401

0:170414 -0.262421 -0.595783

-0.341674

284

Atomic

Data and Nuclear

Data Tablee,

Vat. 26, Nos. 3/4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE TUNGSTEN+

D*3

QUARTET F. DOUBLE ZETA

NUCLEAR CHARGE = 74.000000 NO.OF ELECTRONS= 73 VECTOR COUPLING

KDDP= -0.07891156463 POTENTIAL

TOTAL ENERGY

-15286.52102569

ORB.ENERGY



WR**2>

IS 75.232571 1s 49.166343

ENERGY

-30573.04123689

AND EXPECTATION

KDDC -o.o1541950113 KINETIC

VIRIAL THEOREM

ENERGY

15286.52021119

-2.00000005

-2363.1::978 0.020470 0.000560 73.451492

-393.7::866 0.086425 0.008758 17.249076

-92.2::754 0.219089 0.054713 6.651044

10815.433591

1203.459349

270.419842

65.689810

0.911678 0.106703

0.022814 0.564902

-0.006446 -0.273939 -0.452628 1.332977 0.217884 -1.471438

0.001884 0.135882 0.262277 -0.713617 -0.495146 1.426431 -0.631347

36.594885 32.003134

-0.078463 0.065061

3s

21.910113

-0.018362

-0.429942 -0.838622 -0.038035

3s

18.745583

4s

11.971541

0.013016 -0.002074

-0.001762

4s 5s 5s 6s 65

8.920137 5.795933 3.907409

P BASIS,ORBITALS

1; 6 0

VALUES

2s 25

2.502921 1.559356

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

COEFFICIENTS

KDDO- -0.46666666667

S BASIS.ORBITALS

74-l

0.019861 0.001007

0.001194 -0.000340 o.ooo173 -0.000057

-0.000266 0.000126 -0.000041

0.000021

0.000015

AND EXPECTATION

-0.054343 0.014553 -0.002656 0.001268 -0.000379 0.000139

-19.9:;937 0.488555 0.268876 2.858992

-0.661088 -0.013244 0.001315 -0.000402 0.000127

-3.2:s791 1.180311 1.560620 1.101709 10.823541

-0.4~:550 3.297125 12.207145 0.375989 1.175060

0.000183 0.055058 0.096889 -0.275738 -0.269449 0.678311 -0.370874 -0.308445 0.678967 0.488719 0.009336 -0.000709

-0.000325 -a.017069 -0.036097 0.094137 0.079760 -0.211510 0.114810 0.113823 -0.298545 -0.083534 0.582190 0.533969

VALUES 4P

ORB.ENERGY

2P 2P 3P 3P 4P 4~ 5P 5P

47.908646 33.864265

31.378786 18.351185 10.930065 7.813759

5.194367 3.278060

0 BASIS,ORBITALS ORB.ENERGY



0.073199 0.006491 17.250595 401.117550 14155.740286

-84.3:961 0.209478 0.050740 6.587886

90.323872 3040.690891

-0.112099

0.020281

-0.844358 -0.054782 -0.007227 0.003047 -0.002031

0.503496 0.089287

0.000658 -0.000235 AND EXPECTATION -69.8ii273 O.lB4003 0.039586 6.494884

-1.165431 -0.055398 0.020316 -0.004725 0.001517

-l;.;f~;g; i305B46

533.479606

29.000426

-0.172288

18.168875

-0.824316

0.080268

11.724612 7.579377 4.299163 2.366832

-0.051848 0.008326 -0.001775 0.000627

51.935335

-16.565840 0.496403 0.279716 2.762503 21.735530 684.846224

1.303960 1.920127 0.989943 3.295174 91.250497

-0.017629 -0.224913 -0.096647 0.795636 -0 .a03989 -0.411311 -0.004210 -0.000037

0.008613 0.077429 0.044120 -0.315771 0.413192 0.116937 -0.699777 -0.443530

VALUES 4D

2.559166 11.511336 104.014968

3D 30 4D 4D 5D 50

-376.8iz509

0.434492

-0.538069 -0.617572

-0.020958 0.003115

-2.1:!578

F BASIS,ORBITALS

-0.7~~170 1.786021 3.685354

ORB.ENERGY



0.713298



1.112329 7.465725 -0.020293 -0.122197 0.191539 0.135098 -0.556222

4F 4F

12.950056 6.207938

AND EXPECTATION 4F -2.481436 0.567379 0.381621 2.156610

VALUES

5.791864 19.611283 -0.438333 -0.688989

-0.584603

285

Atomic

Data and Nuclear

Data Tables.

Vol. 26. Nos. 34. M.sy/Juiy

1981

A. D. McLEAN.and

R. S. MCLEAN

Roothaan-Hartme-Fock

Atomic Wave Functions. Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE TLMSTEN+

Of3

QUARTET F.

74-2

TZ OUTER SHELLS

SYMETRY SPECIES NUlsER OF BASIS FUNCTIONSNUNBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 74.OWOW m).OF ELECTRONS= 73 VECTOR COUPLING

COEFFICIENTS

KDW= -0.46666666667

KDD2= -0.07891156463

TOTAL ENERGY

POTENTIAL ENERGY -30574.26322225

-152B7.14D58112 S BASIS,ORBITALS ORB.ENERGY

1s 49.082600 75.255733 25 2s 3s 3s 4s 4s 5s 5S 65 63 6s

36.826128 32.154712

AND EXPECTATION -2363.2:;lal t"z:: 73:45147D

10815.461589

1203.415362

0.910105 0.109174 -0.082110 0.068164

EKi -0: 390915 -0 .a77349

-92.3%07 0.219097 0.054716

VIRIAL THEOREM -2.WWDll7

-19.92302 Ei:::

6.650687 270.392583

2:B60624 65.763256

-0.006888 -0.273785 -f . y;

0.001610 0.136818 0.243962 -0.687683

0:270150

9.16aD62



d/R**2> el/Rn3, 4B.613166 33.701237 29.743370

18.485369 4P 11.118581

-0.000032

-0.525195 1.444407 -0.535415 -0.746009

-0.301101 -; . ;;;w;:

441.109711 14156.093991

29.680968 18.459057 12.246523 a.226334

-8pi2;; 0:050745 6.587481

90.314380 3040.36702D

21.764469

0.016533

-0.012696 2:s

AND EXPECTATION

-69.9&41 0.184025 0.039594

6.494111 51.925977 533.455547

-0.149931

5.796617

-0.833427 -0.071230 0.015805 -yoDo~f;

3.563475 2.098848

-0hDD665

0:253781

685.810745

0.517144 0.094465

0.000261

EEE

8%::; 2:764403

-0.101167

-8*Ei:

-0:234879 -0.177688

4P -16.647350

-0.872167 -0.036718

0.001738 -0.oDO911

4**2>

-i : %:d:

-0.000183 -0.017343 -0.031600 0.088136 0.085393 -0.215000 ty9;

VALUES 3P

-376.957094 0.073201 0. DO6492 17.250277

6.104939 4.205591

ORB.ENERSY

3.293751 12.192605 0.376190 1.171304

0:096582 -0.274513 -0.267168 0.671527

-0.DOOO22

AND EXPECTATION

-0:003705

0 BASISJMBITALS

-0.4:123

1.175385 1.547425 1.107124 10.954021

0:590266 0.037443

a.266100 2.799886

-3.3&73

ZEE

6.087420 4.195209 2.961327

ORB.ENERGY

3D 30 40 ID 50 50 SD

ENERGY

15287.12264112

-1.509167

PP

4P 5P 5P 5P

KINETIC

12.214781

P BASIS,ORBITALS

2P 2P 3P 3P

KDD4= -0.01541950113

VALUES

-393.a:SOSs O.OB6427 o.ODa75B 17.248679

22.216519 18.871739

1.979253 1.371298

1: 6 0

-1.174037 -0.075900 0.037454

-xE -0:001471

o:alolaD -0.705317 -0.491647 -p22;; -0:000660

11:529756 lD4.190380 0.068131 0.443028 -0.407762 -0.694440 -0.072857 0.003745 -0.WlD67

-XEt 0: 224592 -0.368412 -0.640441 -0.174850 F BASIS,ORBITALS

VALUES 4D -10.577269 0.513881 PGKs3

w::: 0:043718

DRB.ENERGY CR>


0.720478

1.140812 7.725629 -0.018603 -u%~ 0:216251 -0.176476 :;.6$l2;; .

286

4F 4F 4F

16.550318 9.204793 4.834835

Atomic

Data and Nuclear

AND E]t;ECTATION

VALUES

-2.594240 0.578875 0.410382 2.146366 5.799732

20.024091 -0.166524 -0.591926 -0.400747

Data Tables,

Vol. 28. Noa. 314. May/July

1981

A. D. MCLEAN

Roothaan-Hartme-Fock

aud R. S. MCLEAN

TABLES.

Atomic Wave Functions, Z = 55-92

Basis-Set Expansions

See page 207 for Explanations

TABLE TUNGSTEN

0*4

QUINTET

0.

74-3

DOUBLE ZETA

SYFMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE - 74.000000 NO.OF ELECTRONS= 74 VECTOR COUPLING COEFFICIENTS KDoo= -0.30000OOOOO0 KoOP= -0.05000000000 TOTAL ENERGY -15286.87606785 S BASIS,ORBITALS

-393.3::664 0.086425 0.008758



73.451519 10815.469081

17.249045 1203.427553

75.280504

19.371925 12.371582 9.174123 5.743568 3.814381 2.280688

1.291156 P BASIS,ORBITALS ORB.ENERGY



-376.4::839

0.073199 0.006491 17.250577

401.121493 14156.616776 -0.096099

-0.857269

30.907459

-0.058844

18.379054 10.980297 7.911852

-0.006441 0.002797 -0.001832

ORB.ENERGY

WR**2>

28.999558 18.164083 11.674172 7.535746

4.151198 2.175501

-1.088100 -0.117888

0.094156 -0.003686 0.001804 -0.ooo400

0.000182 -0.000050 O.OOOOl8

AND EXPECTATION

34.092991

5.162102 3.198044

0.018426 0.552418 -0.154876

-0.037148 0.032878 -0.002113 0.001077 -0.000258 0.000123 -0.000034 0.000012

48.811035

0 BASIS,ORBITALS

30 30 40 4D 50 50

0.907189 0.109463 -0.105550 0.093258

0.000551 -0.000196

-0.001629 O.OOO557

-0.05rJOO000000 KINETIC

ENERGY

VIRIAL

15286.89234563

THEOREM

-1.99999894

-91.8:;243 0.219092 0.054714 6.650929 270.404101 -0.004601 -0.267375 -0.985492 1.841052

1.183500 -2.412584 -0.062778 0.014231 -0.002211 0.001016 -0.000259 0.000091

-19.5::558

-2i22O

1.188028 1.583298 1.094612 10.665531

0.48B575 0.268896 2.858784 65.678650 0.001201 0.132201 0.560083

-1.000181 -1.703102 2.630389 -0.519377 -0.771251 -0.020298 0.003624

-0.000916

-0.ow309

-0.000386

0.053552 0.205039 -0.377721

-0.013303 -0.067293 0.114361 0.203495 -0.311043 0.073504 0.113878 -0.i598Bs -0.036537 0.570466 0.560384

-0.892120 1.299315 -0.316438 -0.358439 0.696243 0.470331 0.008582 -0.OW880

0.000307

-0.2!:366 3.821287 16.666132 0.324758 0.809702

VALUES -83.9:;730

0.209481 0.050741 6.587812

90.321573 3040.475082 0.015255 0.505045 0.097492

4P -16.160461 0.496403 0.279714 2.762461 21.734284 684.744834 -0.013514

-1.168793

-0.229197 -0.100257 0.799387

-0.057078 0.020685 -0.004412 0.001415

-0.780667 -0.432754 -0.006585 0.000410

AND EXPECTATION VALUES 30 40 -69.480459 -10.096960 0.184002 0.514218 0.039586 0.305745 6.494934 2.559452 51.935838 11.513671 533.483086 104.050199 -0.172387 -0.824670 -0.051375 0.008263

KDo4=

1; 6 0

VALUES

-2362.7:;915 0.020470 0.000560

50.388477 36.011722 33.066452 20.661965

2P 2P 3P 3P 4P 4P 5P 5P

AND EXPECTATION

ORB.ENERGY CR>

4**2>

IS

POTENTIAL ENERGY -30573.76841348

of Tables

0.080631 0.433774 -0.548181 -0.609126 -0.018413 0.002802

-1.8::553 1.317042

1.963204 0.980606 3.230154 89.245669 0.006806 0.078543 0.045173 -0.314411 0.400472 0.122412 -0.706771 -0.438658 F BASIS,ORBITALS

50 -0.430565

ORB.ENERGY

1.886375 4.157095 0.679618 1.009578 -0.018865

-0.115995



0.384951 2.156103



19.600156



6.644740 4F 4F

AND EXPECTATION 4F -2.076751 0.567582

12.942677 6.202660

VALUES

5.789536 -0.438955 -0.688521

0.187771

0.114900 -0.572497 -0.579873

287

Atomic

Data and Nuclear

Data Tables.

Vol. 28, Nos. 3i4, May/July

1981

A. D. MCLEAN

Roothaan-Hartrec-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Se% Expansions See page 207 for Explanations of Tables

TABLE 74-4 TUNGSTEN 0*4

QUINTET

0.

TZ OUTER SHELLS

SYMETRY SPECIES NMER OF BASIS FUNCTIONSNUHER OF CLOSED SHELLS OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 74.000000 m).OF ELECTRONS= 74 VECTOR COUPLING COEFFICIENTS Kooo= -0.30WOOWOOO KWP= TOTAL ENERGY -15287.50728726 S BASIS,ORBITALS DRB.ENERGY CR> gRn2,

wR**2> 1s 75.284911 1s 50.259679 2s 2s

36.181147 33.017158

-0.05000000000

POTENTIAL ENERGY -30574.99273870

AND EXPECTATION -2362.8tiW2 0.020470 0.000560 10815.473343

KINETIC ENERGY 15287.48545145

O:OD875B

17.248641 1203.383573

-91. d:956 0.219100 0.054717 6.650568 270.379541

EE . -0.101739 0.089128

0.019016 0.553451 -0.1724% -1.072262

-0.005161 -0.267371 -3E;

1: 230605

E-z::

-0.039661 0.035317

-0.121179 0.097444

-2.457035

4s 55 5s 65 6s 65

12:455663 9.203520

'X fE: -0hOO37B 0.ooo209 -0.oooO84

'Ez -0:000562 0.000298

-KE:~ -pO;OO;;

-8:fl

O.OWO62 -0.OWD22

4.038475 2.692382

1.683613 1.069475

P BASISJMBITALS ORB.ENERGY CR>



2P 2P 3P 3P 4P 4P 5P 5P 5P

49.050573 33.987609 30.424409 18.470251 11.104717 8.354513 6.310932 4.320966 2.802306

0 BASISJM8ITALS ORB.ENERGY CR>

d/R**3, 30 30 40 40 50 50 50

29.473114 18.363012 12.073030 7.978102

5.193115 3.145505

1.791592

-0.00911B

AND EXPECTATION -376.5:!327 0.073201 0.006492 17.250272

6:587333

90.311956 3040.444625

-0.093363 :;*:;;;;

0.015671 0.507663 0.102227

-O:W7122 0.001722 -0.004212

-1.170605

0.001901 -0.000897 o.OW240 AND EXPECTATION

3D -69.555707 0.164024 0.039594 6.494116 51.925421

5

4

ii

VIRIAL THEOREM -2.00000143

-19.5&3 :%E 2:86ouo 65.754760 E:E 01498827 -0.937306

-0.2::621 3.825710 16.783870

0.000146 0.053283 0.196264

-0.000142 -0.013762 -0.054341 0.100450 0.228889 -0.336701 0.0752%

-0.370911

-1.783234

-0.887060

1.294801 -0.290799 -0.397975

2.711025 -0.509053 -0.783636 -y2;02QX -$0&M;

-GE! -0: 000089

-2.9::679 1.182897 1.569422 1.100162 10.799069

-0:OW121

iE% .

8%i$

0.113819 -0.213610 -0.113453

0:026444 -0.003174 0.000824

0:260313

i%zt

VALUES -8).Ci!623 ;.;g;;;

401.110730 14156.351023

0 :

KDD4= -0.05000000000

ii

5.969821

6 0

i 4 0

VALUES

-39y&n;

73.451497

I:

-0.077770 0.039987

-0.012595 0.004989 -0.W1210

-1y&;; 01279364 2.764442 21.766026 685.979282 -0.013177 -0.231772 -0.105233

2%;: 11:532892

533.420898

104.226505

-0.156607 -0.831531 -0.063883 0.012525 -0.003750 0.001628 -0.000496

p707~~~ . -0.453660 -0.675383 -0.D48431 0.005626 -0.001446

1:94447B 0.986754 3.275003

90.558124 o.w5301 0.083196

-0.491619

0.013534 -0.313923 0.330334 0.232066

-0.032225 0.003643 -0.001042

-0.664052 -0.215048

0.804198 -0.696577

VALUES 40

-10.174092 0.513BOl

-; A&;;:

-0.310912

F BASIS,ORBITALS

VALUES

ZENERGY

-$o;;

4: 189994 0.6B6006



1.035885



6.886243

-0.018263 -0.115952

AND EXPECTATION 4F -2.190636 0.579410 0.411460 2.145418 5.795947 20.007745

4F 4F 4F

16.493055 9.159470 4.801606

842::

-0.169245 -0.594737 -0.396012

-0:275236

-0.597159 -0.322959

288

Atomic

Data and Nuclear

Data Titblw,

Vol. 26, Nos

3/4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE RHENIUM+

D*4 QUINTET

D. DOUBLE

75-l

ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONSNUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 75.000000 NO.OF ELECTRONS= 74 VECTOR COUPLING COEFFICIENTS Kwo= -0.30000000000 KoDP= -0.05000000000 TOTAL ENERGY -15783.46881540 S BASIS,ORBITALS

-2430.1:;321



0.000545 74.450790 11111.480344

IS 76.259392 1s 49.605862 37.205207 32.466033 23.430153

18.937913 12.009678 9.062049 5.949655 4.024189 2.575849

1.597815

P BASIS,ORBITALS ORB.ENERGY





2P 2P 3P 3P 4P 4P 5P 5P

ENERGY

-406.lii531

0.085210

0.020195

0.008513 17.496248 1238.057273

0.911214 0.108159

0.023170 0.568570 -0.436945 -0.834599 -0.031284

-0.OB4216 0.070668 -0.015870

0.009321

0.011377 -0.001308 0.000821

-0.002042 0.001261 -0.000361

-0.000219 0.000101

0 .OOOlBl -0.00005B 0.000022

-0.000032 0.000012

AND EXPECTATION -389.0:!037 0.072153 0.006306

VALUES 3P -87.581437 0.206175

0.049150 6.694129

17.498613 412.681868

93.222507

14769.360049

3184.238611

48.591672

-0.111161

0.019380

-0.852247

0.510143

ORB.ENERGY





29.504320 18.513230

-0.047159

-0.007074 0.003083 -0.002075 0.000654 -0.000232 AND EXPECTATION -72.8:!736 0.180936 0.038267

6.603051 53.662263 560.028271

-0.169197 -0.826047

11.985318

-0.053259

7.805003 4.470406 2.483009

0.008806 -0.001857 0.000654

-0.05000000000

KINETIC ENERGY 15783.47274908

VIRIAL

THEOREM

-1.99999975

VALUES

34.249030 31.480751 18.671080 11.154601 8.052980 5.362086 3.393178

0 BASIS,ORBITALS

30 30 4D 4D 50 5D

AND EXPECTATION

ORB.ENERGY CR>

2s 2s 3s 3s 4s 4s 5s 5s 6s 6s

POTENTIAL

-31566.94156448

KoD4=

1; 6 0

0.087959 -1.168748 -0.057147 0.021353 -0.004767 0.001518

279.035166

68.258482

-3.4;;991 1.146407 1.471700 1.136711 11.593503

-0.006804 -0.275824 -0.436252

0.001672 0.138060 0.238511 -0.687585 -0.344866 1.266430 -0.654066 -0.631431

0.000074 0.056878 0.086952 -0.267085 -0.190937 0.600100 -0.386642 -0.304678

-95.52900 0.215740 0.053051 6.756452

1.318116 0.138924 -1.392484 -0.054019 0.016156 -0.002884

0.001’342 -0.000388 0.000140

0.502530

0.291785 2.618358 12.032797

110.709507 0.079094 0.439609 -0.530573 -0.624622 -0.020888 0.003054

0.479711 0.259184 2.913707

-0.013341 0.001436 -yl~cl;~;

0.692621 0.481246 0.009064 -0.000696

-0.5::406 3.207074 11.558643 0.386918 1.251338 -0.000311 -0.1017554 -0.1033387 0.091827 0.055856 -0.387640

0.119015 0.114215 -0.307925 -0.1074916 0.582751 0.533071

4P

-17.441990 0.486824 0.268955 2.818208

22.610419 723.523690 -0.016628 -0.230531 -0.097750 0.804720 -0.793048 -0.422665 -0.005426 0.000145

VALUES 40

-11.209424

-20.8::602

-2.3::036

1.261007 1.794668 1.025806 3.552592 100.374630 0.008264 8%::: -0:326435

0.416798 0.131742 -0.711216 -0.438113 F BASIS,ORBITALS

-0.8::798

ORB.ENERGY

1.692582 3.306561 0.754356

1.249850 8.678459 -0.020902 -0.129332 0.198639 0.146321

AND EXPECTATION

4F 4F

CR**&

-2.9:528X 0.546097 0.355204

WR**2>

6.186154 21.515473

VALUES

2.231936

-0.434201 -0.688657

13.331436 6.481268

-0.574443 -0.567562

289

Atomic

Data and

Nuclear

Data Tables.

Vol. 26. Nos. 3/4. May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 5S-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE RHENIW

Of4

QUINTET

75-2

0. TZ OUTER SHELLS

SYMETRY SPECIES NUM8ER OF BASIS FUNCTIONS= NUlgER OF CLOSED SHELLS = OPEN SHELL OCCUPATION -

RUCLEAR CHARGE = 75.000000 NO.OF ELECTRONS= 74 VECTOR COUPLING COEFFICIENTS KOD2= -0.05000000000 KDDo= -0.30000000000 TOTAL ENERGY -15784.05355675

S BASIS.ORBITALS

POTENTIAL

ENERGY

-31568.11574407

AN0 EXPECTATION

1s

VALUES 2s

-2438.;;;:;; oh00545 74.450741

-406.243267 0.085212 0.008513 17.495854

OR$.ENERGY eRn2>

11111.438654

1s 76.260505 1s 49.8157U

0.910896 0.108032

1238.006436 0.022607

0.566031

2s 25 35 3s

37.049732 32.613003 23.007623 19.081743

-0.087626 0.07U65

45 4s 55 5s 6s 6s 65

12.293749 9.295066 6.229861 4.312048

-~.o&xw& -pW;

-X%!Z -pO&M4~

-0:000163 0.000091

-0:000111 0.000061

-0.000032

-0.OOOO21

3.071962 2.051667

1.412406

P 8ASIS.OR8ITALS ORB.ENERGY

4**2> 2P 2P 3P 3P 4P 4P 5P 5P 5P

-0.417327 -0.849348 -0.037750

-0.017896 0.011697

0.016774

AND EXPECTATION -389.;;253 0.072154 0.006307

0.049154 6.693847

412.672219

93.222047

14769.238023

3185.205057

48.750730 34.030631

-0.110102

31.064117

-0.031183 -0.009715 0.010799

0.096352 -1.167969 -0.120447

9.367954 7.624822

-; Am;;

4.889421

-pOOOOO;~

0.081505 -0.017529 0.003890 -0.ooo932

18.841813

11.332832

3.143562

D 8ASIS,OR8ITALS

-0.866348

. AND EXPECTATION

-72.9&15 z~ENER6y o-180954 4**2>
30.148255 18.787515 12.490903

500 SD 50

ri%i% 3:669482 2.187545

0.038274 6.602347 53.653546 560.004402

-0.148518 -0.834256 -0.071348 0.015648 -0.006074 0.002076 -0.ooo599

-0.05OOOOOO000 KINETIC ENERGY 15784.06218732

-95 Ai722 p7;; 6:756180

279.008588 -0.006326 -0.274967 'Ed

0: 195544 -1.441857 -; 4:;;;; -0: 003621 O.W2W7 -0.000832 0.000445 -0.000153

VIRIAL

THEOREM

-1.99999945

-20.9::154 0.479503 0.258952 2.915176 68.326656

-3.5;:011

1.142451 1.461430 1.141354 11.709640

0.001291 0.137974 0.266456 -0.713821 -0.427900 1.351310 -0.563011 -0.719605 -0.020700 0.002947 -0.w1119 0.000488 -0.000156

0.000338 0.056326 0.107394 -0.289477 -0.222058 0.634011 -0.318402 -0.387873

0.583911 0.579526 0.036547 -0.003524 0.000772

-0.5::939 3.205108

11.555625 0.387035 1.247536 -0.ow149 -0.017713 -0.035017 0.092773 0.070988 -0.202880 0.102245 0.132961 -0.243783 -0.172290 0.301403 0.586770 0.266693

VALUES -87.6;!729 0.206184

17.498327

Kw4=

1: 6 0

0.022900 0.509938

-17.5:!857 8-F% 2:819931 22.639522 724.797620 -0.017684 y3m; oh05386 -037839i -0.529451 -0.111432 0.003445 -0.001284

VALUES -11.2::825

0.502194 0.291402 2.620337

12.049344 110.8$4918 0.067718 0 .u7595 -0.407862 -0.700498 -0.087159 0.004867 -0.001250

-2.3:;971 1.255847 1.780923 1.030930 3.591465 101.520495 0.006832 0.086455 0.043398 -8%E 01324172 -0.136958 -0.753206

-0.291511 F 8ASIS,ORBITALS

-0.8:!597 1.686748 3.296674 0.760431 1.275436 8.920452 -0.019183 -t%E 01225790 -0.200258 -0.613868 -0.359330

290

ORB.ENERGY

4F 4f 4F

17.012907

AND EXPECTATION -3.0::283 E:E~ 2:222685 6.188815 21.935082 -0.162535

9.531679

-0.592342

5.093047

-0.397282

Atomic

Data and Nuolar

VALUES

Data lablea.

Vol. 26. Nos. 314. May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE RHENIUM

0*5

75-3

SEXTET S. DOUBLE ZETA

SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 75.OWOOO NO.OF ELECTRONS= 75 VECTOR COUPLING COEFFICIENTS KDOO= -0.200000WO00 KOO2= -0.05714285714 TOTAL ENERGY -15783.90193442 S BASIS,ORBITALS ORB.ENERGY CR>

4**2> *I/R**2> IS IS 25 2S 3S 3S 4s 4s 5s 5S 6S 65

76.376300 51.458321 37.725251 34.029798 22.044727 lg.653881 12.407157 9.338545 5.893583 3.927726 2.346285 1.322435

P BASIS,ORBITALS ORB.ENERGY CR>

4**2>

2P 2P 3P 3P 4P 4P 5P 5P

49.314075 34.346543 30.709408 18.713664 11.251944 8.219499 5.339090 3.318532

0 BASIS,ORBITALS ORB.ENERGY

30 30 40 40 50 50

29.496058 18.506165 11.935497 7.764256 4.339271 2.308868

POTENTIAL ENERGY -31567.81990588

AND EXPECTATION -2429.6&35 0.020195 0.000545 74.450835 11111.599056

KDO4=

1; 6 0

-0.05714285714

KINETIC ENERGY 15783.91797146

VIRIAL THEOREM -1.99999898

VALUES

-405.762i406 0.085210 0.008513 17.496212 1238.000461

-95.1:;614 0.215743 0.053053 6.756336 279.035312

-20.4:;643 0.479737 0.259212 2.913476 68.248500

-3.0:;078 1.153783 1.492673 1.129423 11.425366

-0.2&51 3.724158 15.846551 0.333594 0.858369

0.016301 0.550419 0 .a44744 -1.278972 -0.076866 0.048776 -0.003225 O.Wl711 -0.000375 0.000167 -0.000045 O.OWO16

-0.006115 -0.262296 -0.831434 1.659878 0.733367 -1.934821 -0.069070 0.018872 -0.002925 0.001314 -0.000330 0.000115

0.001456 0.131054 0.446817 -0.869538 -0.971216 1.870515 -0.522450 -0.756173 -0.019225 0.003089 -0.000766 0.000251

-0.000305 0.054106 0.164174 -0.332349 -0.505372 0.904845 -0.320540 -0.362733 0.710626 0.461654 0.008521 -0.000967

-0. 00444 -0. 1 13280 -0.054028 g.Wl;

-388.5;:447 0.072153 0.006306 17.498588 412.685207 14770.161864

VALUES 3P -87.155462 0.206178 0.049152 6.694064 93.220097 3183.959479

4P -17.017087 0.486824 0.268954 2.818151 22.608608 723.362616

5P -1.973260 1.273232 1.833421 1.016352 3.483960 98.210513

-0.098924 -0.866751 -0.045393 -0.006257 0.002851 -0.001877 0.000537 -0.000191

0.015024 0.515418 0.093462 -1.173536 -0.059898 0.021985 -0.004363 0.001399

-0.012613 -0.237183 -0.101292 0.811418 -0.750414 -0.462656 -0.009217 0.000874

0.006459 0.083461 0.046898 -0.326606 0.394948 0.147262 -0.715141 -0.436703

0.901223 0.116692 -0.092174 0.078416 -0.021137 0.016696 -0.001968 0.001101 -0.000266 O.OOO126 -0.000035 0.000012

-0:221287 0.073752 0.116258 -0.267256 -0.D28645 0.568945 0.662029

AND EXPECTATION

AND EXPECTATION -72.4&83 0.180935 0.038267 6.603094 53.662642 560.028415

VALUES 40 -10.786045 0.502427 0.291648 2.618750 12.035986 110.754233

-0.4::401 1.771479 3.656208 0.724161 1.150649 7.854916

-0.169526 -0.826223 -0.052718 0.008735 -0.001722 0.000588

0.079567 0.438852 -0.540330 -0.616404 -0.018526 0.002882

-0.019683 -0.123604 0.195694 0.127529 -0.588629 -0.562710

F BASIS,ORBITALS

291

ORB.ENERGY

4**2>

4F 4F

13.323040 6.475281

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-2.4&32 0.546304 0.355527 2.231377 6.177493 21.502382 -0.434902 -0.688121

Data Tnbles,

Vol. 26, Nos. W4, May/July

1981

A. D. MCLEAN

Roothaan-Hartrce-Fock

and R. S. MCLEAN

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE RHEWIUR

D*5

SEXTET

75-4

S. TZ OUTER SHELLS

SYWETRY SPECIES NUMBER OF BASIS FUNCTIONS= NWBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 75.OOOOOO RD.OF ELECTRORS= 75 VECTOR COUPLING COEFFICIENTS KDDO= -0.20000000000 KDOP= -0.05714285714 TOTAL ENERGY

POTENTIAL ENERGY -31568.98984930

-15784.49794793 S BASIS,ORBITALS DRB.ENERGY



<1/R**2> 1s 2s 2s 3s 45 45 5s 5s 65 65 6s

0.020195 0.000545 74.450774 11111.472665

KE:: .

17.495820 1237.9B4164

0.908084 0.110130 -0.093211

33.247060 22.266915 19.377546

0.079958 -0.020807 0.015634

-y;e;

12.551521

-yJooo;~~

-0:003012

9.428661 6.165706 4.202641 2.847389

1.783299 1.120064

ORB.ENERGY CR>


29.869915 18.895194 11.530152

9.138667 7.069368 4.717620

3.009917

D BASIS,ORBITALS ORB.ENERGY CR>


-405.8%57

-2429.7:327

30.003875 18.720949 12.378722 8.239067 5.429960 3.343181

1.923768

iE:fz -0:24BO19 -1.005061

O.ODl6BO -t-E:: -pOOO~~

O.ODO23O

-0.OODO91 O.OOOD46

-0.000016

-0:000016

AND EXPECTATION -3BB.6:!55B 0.072155 0.006307 17.498295 412.674997

14770.016974

%K;

93:215172 3184.310924

-0.879892 -0.038732 -0.006829 0.005922 -0.005483 D.001983 -0.OOD771

0.000201 AND EXPECTATION

0.014728 0.516287 0.110512

-1.179387 -0.100395 0.058809 -0.013853 0.004325

-0.001001

KINETIC

ENERGY

-10.854192

-0.153052 -0.833001

0.070076 0.446850 -0.437888

0.001735 -0.000515

ii

VIRIAL THEOREM -2.00000038

15781.49190137

-95.2::699 :*z:: 6:756058 278.999815 -0.005960 -0.270351 -f A;;;;: 01429873 -0.065770 0.017153

-0.003149 O.DO1621 -0.000573 o.ooo279 -0.000096

-20.5:;999 0.479528 0.258978

2.914965 68.316098

0.001196 0.135488 0.365950 -0.804282 -0.699896

1.617330 -0.495063 -0.786315 -0.023528 0.003785 -0.001260 0.000533 -0.000177

-17.0:;744 0.486573 0.268673 2.819884 22.636971 724.494736

3.523107 99.343044

-0.011344 -0.240259 -0.114183 0.819828 -0.548376 -0.602458 -0.070298 0.005132 -0.001446

-0.004358 -0.088796 -0.047257 0.325564 -0.250601 -0.323528 0.202893 0.724735 0.263898

VALUES 4D

-72.4::485 0.180954 0.038274 6.602355 53.6532B4 559.983292

-0.066189 0.013214 -0.003988

d

-3.1::709 1.149687 1.481966 1.134194 11.544715

-O-2%44

0.000238 0.055015 0.145880 -0.322947 -0.354413

-0.000145

0.761954 -0.282281 -0.417075 0.610238 0.557722 0.030603 -0.003389 0.000856

3.730195 15.975903 0.333657 0.855683

-0.014195 -0.040105 0.086619 0.091631 -0.199130 0.073075 0.118776

-0.210971 -0.120838 0.311286 0.5744B7 0.295247

VALUES -87.2~~,923 0.206188

-0.091725

5 : 5

-0.05714285714

-1.655194 -0:ODD411

!

VALUES

76.292412 50.461820 37.100689

P BASIS.ORBITALS

2P 2P 3P 3P 4P 4P 5P 5P 5P

AND EXPECTATION

KDM=

D 1: 6 0

0.502093 ;. m7: 121053163 110.907263

:;-g;;: 0: 005944 -0.001385

-1.9;;731

1.267972 1 .a19573 1.021562

F BASIS,ORBITALS -0.5:!202

1.769048 3.6BOD61

-0.018772 -0.123386 0.145828 0.202765 -0.273149 -0.601718

ORB.ENERGY

-2.6&94 0.556230


2.221788 6.185117 21.919366



0.729645 1.174538 8.082633

IF 4F 4F

AND EXPECTATION

16.981119 9.501482 5.066074

VALUES

0.376923

-0.164046 -0.594819 -0.393959

-0.317011

292

Atomic

Data and Nuclear

Data Tables,

Vol. 26, Nos. 3/4, May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TABLE

OSMIUM+ D*5 SEXTET S. DOUBLE ZETA

KOD2= -0.05714285714

TOTAL ENERGY

POTENTIAL ENERGY -32579.41803497

-16289.71857279





1s 77.235600 IS 50.312072 2s 25 35 3s 45 4s 5s 5s 6s 65

75.450038 11411.374885



0.022563

0.569484

-401.3:!596 0.071136

0.006129 17.746632

424.409618 15400.274412

-0.113175 -0.853034 -0.043885

D BASIS,ORBITALS ORB.ENERGY



-0.000191 0.000087 -0.000028

0.000010

AND EXPECTATION

49.108796

8.240158 5.524220 3.503226

-0.485202 -0.788635 -0.030172 0.012764 -0.001282 0.000761

0.001247 -0.000342 0.000172 -0.000056 0.000020

34.668485

31.924175 18.976155 11.346159

1273.130313

0.104557

0.010729 -0.002111

1.627303

0.008278 17.743425

0.913828

19.226002 12.366473 9.323300 6.074344 4.102882 2.631877

0.084029

0.000531

-0.080148 0.067332 -0.016787

ORB.ENERGY

3D 30 4D 4D 5D 50

0.019927

37.488405 32.725001 23.231420

P BASIS,ORBITALS

2P 2P 3P 3P 4P 4P 5P 5P

-2498.021597

VALUES 2s -418.778964

-0.007153 0.003183 -0.002171 0.000678 -0.000238

-90.8::969 0.202973 0.047634 6.800376

96.167138 3332.306837

0.019841 0.512619 0.087504

-1.170531 -0.057826 0.022041 -0.004832 0.001516

AND EXPECTATION VALUES 30 -75.842877 -11.9:!801 0.177969 0.491207 0.037013 0.278573 6.711197 2.678023

55.416589

12.569747

117.727081

18.830472 12.222285

-0.168663 -0.826134 -0.053423

0.079260 0.443673 -0.528806

4.638859 2.600353

-0.001865 0.000651

-0.020056 0.002939

8.012759

KINETIC

ENERGY

VIRIAL

16289.69946219

THEOREM

-2.00000117

0.008966

-99.0::829

0.212491 0.051464 6.861893 287.780891

-0.006196 -0.277293 -0.436023 1.330174 0.130531

-1.395696 -0.052906 0.014409 -0.002358 0.001106 -0.000317 0.000113

-21.8:;220 0.471136 0.249960 2.968808 70.897909

-3.7!;640 1.115032

1.391870 1.171060 12.373356

0.001578

0.138913 0.249026 -0.708884 -0.382238 1.324546 -0.622370 -0.671604

o.owo51 0.058011 0.093376 -0.280815 -0.218312 0.644349 -0.375105 -0.336328

-0.013539 0.001319 -0.000414 0.000131

0.719652 0.460807 0.006793 -0.000273

-0.5::601

3.129813 11.018220 0.396743 1.320253 -0.~ow314 -0.017788 -0.035600 0.096096 0.062988

-0.199317 0.113793 OJ25085 -0.320386 -0.058833 0.586761 0.526666

VALUES

587.410972

29.930315

KOD4= -0.05714285714

AND EXPECTATION

1s ORB.ENERGY CR>

1; 6 0

COEFFICIENTS

KDDO= -0.20000000000

S BASIS,ORBITALS

76-l SYMETRY SPECIES NUM8ER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 76.000000 NO.OF ELECTRONS= 75 VECTOR COUPLING

of Tables

-0.626898

4P -18.334274 0.477557 0.258751 2.874302 23.508954

763.891047 -0.017155 -0.232304 -0.099070 0.811304 -0.795839 -0.420964 -0.005555 0.000105

-2.5:hlO 1.221778

1.684006 1.060854 3.813042 109.843090 0.008630 0.083559 0.047036 -0.335383 0.425903

0.139124 -0.722263 -0.432494 F BASIS,ORBITALS

-0.9::943

1.609727

ORB.ENERGY

2.986895 0.794355

4**2>

1.389383 9.946712





-0.021777

-0.135609 0.206461 0.155320 -0.590454

4F 4F

13.706266 6.749940

AND EXPECTATION

VALUES

-3.3:;273 0.526758 0.329569 2.305838 6.573945 23.504946 -0.430294 -0.688496

-0.552401

293

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Nos. 3/4, May/July

l@&

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TA8LE OSUIU),

0*5

SEXTET S. TZ OUTER SHELLS

NUCLEAR CHARGE - 76;OOOOOO RO.OF ELECTRONS= 75 VECTOR COUPLIN6

RWE= -0.05714285714

TOTAL ENERGY -16290.27317415

OR$.ERER6'

POTENTIAL ENERGY -32580.51438316

AND EXPECTATION

el/Rw2> 1S 1s 25 25 3s 3S 4S 4s 5s 5s 6S 6S 65

77.272008 50.728729 37.427042 33.326128 23.032249 19.464716 12.619260 9.543701 6.294810 4.327601 2.986906 1.963428 1.363962

P 8ASIS,OR8ITAL %

- ENER6Y

4**‘2>

2P 2P 3P 3P 4P 4P 5P 5P 5P

49.683168 34.529164 30.511044 19.152226 11.481297 8.920977 7.359528 4.929401 3.211765

0 BASIS,ORBITALS ORB-ENERGY eR>

4**+2>

30 30.416797 30 19.031583 40 12.586200 40 8.408923

l: 6 0

sp0: 3F t i 5

x*ii%i 17:743045

o.DoD531

75.450028 11411.417142

1273.083122

0.911018 0.107355 -0.091946 0.079043 -0.018850 0.013063

0.021486 0.564466 -0.371283

-EE: -pOOl;; -$OO&W~

-0.002574 0.001627 -0.WO444 0.000066 0.000250 -O.WOlll

-0: ooo029

-0.000025

.S AND EXPECTATION

VALUES

-401.3:;772 0.071138 0.006129

KM)4= -0.05714285714 KIWETIC ENERGY 16290.24120901

:oo*E2: 0:022598

-99.1::259

0.212494 0.051465 6.861703 287.764416 -0.005953 -0.274323 -ym;; 0: 260694

-1.602684 -0.061639 0.017027 -yooo;;; -::zE -0:000147

424.401814 16400.586095

-90.9E970 0.202981 0.047637 6.800142 96.164126 3332.576497

0.258511 2.875834 23.533560 764.789453

-0.104745 -0.874797 -0.028807 -0 iW8146 0.007092 -0.007314 0.003168 -t %Ki .

0.018101 0.520935 0.098471 -1.178217 -0.0%340 0.062698 -0.019571 0.006268 -0.001189

-0.013571 -0.242481 -0.108376 0.822750 :;*g:;; -0:053354 O.Wl304 -0.ooo690

17.746336

AND EXPECTATION -75.9::349 0.177984

0.037018 6.710596 55.408821 587.380368 -0.153107 -0.833024 -0.065810 0.013412 -0.004238 0.002102 -0.000660

VXRIAL

THEDREU

-2 .OWWl%

VALUES

-418.8ii718

-2498.0&03

0.019927 CR-2~
SYMETRY SPECIES NW9ER OF BASIS FUNCTIONS= NLMER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

COEFFICIENTS

KDW= -0.Y

S 8ASIS.OR8ITALS

76-2

-18.3;783 0.477339

0.070619

0.460519 -0.443377 -0.686641 -0.047474 0.006824 -0.001628

12.478268

O.Wl201

0.000257

8%~: -0:772611 -0.514540 1.443939 -0.531542 y433f

-3.7::648 1.111789 1.383693 1.175116

0.057174 0.131823 -0.316749 -0.270858

0.692239 -0.413221 0.636308

0: 003066 -0.W1118 0.000544 -0.000191

-0.000174 -0.017799 -0.043777

0.102330 0.084675

-0.218880

0.541467 0.023235 -0.002334 o.ooo493

8%z -01270343 -0.138334 0.381692 0.583612 0.183492

0.005366 0.092066 0.046448 -0.336352 0.322592 0.286992 -0.208055 -0.731294 -0.267280

-3.4::380 0.535057



i%%sJ 6:582847 23.929279



1.412638 lo.172441

4F 4F 4F

AND EXPECTATION

ORB.ENERGY CR>

2.984606 -0.799552

-0.136055 0.163529 0.217929

3.128594 11.020743 0.396815 1.316499

-2.5:!786 1.217596 1.673269 1.065300 3.847432 110.830355

-0.9:!989 1.605069

-0.020457

-0.5EmO

-0.307530

F BASIS,ORBITMS

VALUES -11.9!!327 0.490924 0.278262 2.679797 12.584878 117.870130

-21.9&82 0.470954 0.249761 2.970139 70.960479

17.452932 9.842270 5.340420

VALUES

-0.159494 -0.593165 -0.393322

-0.312773 -0.595055 -0.264812

294

Atomic

Data and Nuclear

Data Tables.

Vol. 28, NW. 3’4. May/July

1961

A. D. MCLEAN

Roothaan-Hartree-Pock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE OSMIUM

D*6 QUINTET

76-3

D. DOUBLE ZETA

SYKUETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 76.OOWOO NO.OF ELECTRONS= 76 VECTOR COUPLING COEFFICIENTS KDDO= -0.13333333333 KDDP= -0.02222222222 TOTAL ENERGY -16290.05075449 S BASIS,ORBITALS ORB.ENERGY

4**2>

1s 1s 2s 2s 3s 3s 4s 4s 5s 5s 65 65

77.265702 50.728699 37.382668 33.084803 22.136463 19.495792 12.643827 9.470273 6.001492 3.993224 2.400499 1.350656

P BASIS,ORBITALS ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P

49.494392 34.677548 31.242476 19.011oBB 11.431887 8.384924 5.493798 3.424166

0 BASIS,ORBITALS ORB.ENERGY

30 3D 4D 4D 5D 5D

29.891009 18.811961 12.146656 7.953006 4.504122 2.390893

POTENTIAL ENERGY -32580.11281671

AND EXPECTATION

KDD4-

1: 6 0

E t

-0.02222222222 KINETIC ENERGY 16290.06206222

VIRIAL THEOREM -1.99999931

VALUES

-2497.5::356 0.019927 0.000531 75.450116 11411.475753

-4lB.3:;560 0.084029 0.008278 17.743395 1273.119683

-9B.6::977 0.212493 0.051465 6.861787 287.769423

-21.4;;551 0.471161 0.249985 2.968578 70.887565

-3.3:;627 1.121320 1.409301 1.164503 12.217626

-0.2~~900 3.618091 14.976807 0.343961 0.920480

0.911629 0.106426 -0.085148 0.072150 -0.022900 0.017637 -0.002316 0.001239 -0.000296 o.ow139 -0.OWO3B o.owo13

0.021242 0.564932 -0.414175 -0.851275 -0.047836 0.029200 -0.002201 O.Wl149 -0.000254 0.000111 -0.000030 0.000011

-0.005696 -0.274808 -0.545053 1.429051 0.334119 -1.587226 -0.057544 0.013812 -0.002008 0.ooo904 -0.000224 0.000077

0.001684 0.137000 0.320414 -0.778210 -0.679516 1.626964 -0.555420 -0.742156 -0.016310 0.002183 -0.000569 0.000182

-0.000102 0.057205 0.118228 -0.303392 -0.385208 0.813834 -0.345167 -0.362477 0.743961 0.434024 0.005956 -0.000405

-0.000463 -0.014150 -0.041435 0.091912 0.083765 -0.196992 0.079748 0.117471 -0.282068 -0.011862 0.575049 0.553325

AND EXPECTATION

VALUES

-400.9%6p721 0.071136 0.006129 17.746615 424.411358 15400.713295

-90.4:!446 0.202975 0.047635 6.800338 96.165436 3332.092193

4P -17.909622 0.477561 0.258753 2.874245 23.507290 763.744579

-2.1::013 1.232148 1.716020' 1.052367 3.749670 107.811996

-0.106420 -0.863719 -0.04w41 -0.006626 0.003022 -0.002015 0.000575 -0.000202

0.016972 0.518227 0.089655 -1.174244 -0.060100 0.022505 -0.004438 0.001402

-0.014161 -0.238504 -0.100975 0.817057 -0.758774 -0.456024 -0.008592 0.000655

0.007280 0.085398 0.047882 -0.335621 0.406955 0.151850 -0.729507 -0.426928

AND EXPECTATION -75.4:!763 0.177968 0.037013 6.711239 55.416729 587.398474

VALUES 40 -11.509513 0.491222 0.278604 2.677940 12.569262 117.736393

-0.5;:297 1.692549 3.341668 0.761222 1.281129 9.046566

-0.169980 -0.825745 -0.052398 0.008859 -0.001708 0.000572

0.080347 0.442158 -0.543540 -0.613880 -0.017407 0.002277

-0.020720 -0.129793 0.206069 0.133322 -0.606646 -0.548595

F BASIS,ORBITALS

295

ORB.ENERGY



4F 4F

13.701689 6.746686

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-2.9::391 0.526864 0.329726 2.305525 6.572395 23.497104 -0.430663 -0.688211

Data Tables,

Vol. 26. Nos. 3/4. May/July

1981

Rootham-Hutrec-Pock

A. D. McLRAN and R. 5. I&LEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE

OSnIUR Of6

QUINTET

76-4

D. TZ OUTER SHELLS

SYmETRY SPECIES NUN8ER OF BASIS FUNCTIONS= NUN8ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARBE = 76.OOOOOO NO.OF ELECTRONS= 76 VECTOR COUPLING

KOOO- -0.02222222222

TOTAL ENERGY -16290.61614709

'

POTENTIAL ENERGY -32581.21886704

crr*2>

IS 77.268441 1s 50.867301 2s 3s 3s 4s 4s 5s 5s 6s

37.351682 33.363999

65 6s

22.405927 19.575903

0.911163 0.106762

0.02 !0961 0.56 i3101 i9735 z-: lo544 -0:os i3028 0.03 -0.W t;:;:

-0.090768 0.077948 -0.021784 0.016513

6.218878 4.214583 2.831930

-OhO3% -0.000087

-E

I1562 10312 10216 0085

1.770115 1.123933

0.000045 -0.000016

-E

ZE



;;

Oh08278 17.743011 1273.073841

-EE:

4**2>

3P

0:000531 75.450056 11411.418777

9.560977

OR8.ENERGY

2P 2P

-249;649649;;

VALUES 2s -41;.4049:

12.727697

P 8ASIS.OR8ITALS

49.741200 34.594260

19.129710 30.641379 ly22622~

2%

0.000219

AND EXPECTATION

-400.9:~615

6:6%535 4.625174 3.001251

D 8ASIS.OR8ITMS ORB.ENERGY CR>

d/R**2>
30.410150 19.023790

12.574909 8.378233

5.391146 3.313572

1.916887

5 i

6

Km-

-0.02222222222 KINETIC

ENERGY

VIRIAL THEOREM -2.00000082

16290.60271995

ii599 t7638

17.746326 0.006130 424.401403 15400.554574

:-ii

%:la E 3332.32

-0.103338 -0.873412 -0.032207 -0.007650

0.005479 0.001989 -0.Oao947 0.000246 AND EXPECTATION

'7141

0.01 7441 0.51 9914 18161 -K7 ‘7359 -~*~ I::: -o:o* 2275 14893 -0”:: 11142

-11.5::793 0.490937 0.278299 2.679823 12.585308 117.875653

-0.153443

0.070665 0.450709 -0.447963 -0.685666 -0.043548 0.005937 -0.001541

-0.003645 0.001670 -0.000508

x:t2 6:861586 287.752837

-0.005691 -0.273687 -0.624827

1.499970 0.366799 -1.608946 -0.061854 0.015625 -0.0026% 0.001372 -0.000487 0.000244 -0.000087

-17.9::866 0.477342 0.258515 2.875821 23.533631 764.820335 -0.013658 -0.241064 -0.108613

0.823291 -0.632775 -0.549815 -0.041596 0.005242 -0.001373

VMU IES

-75.4;:297 0.177984 0.037018 6.710596 55.408906 587.384659

-0.833179 -0.064779 0.012618

-98.7if613

-21.4G295 0.470978 0.249786 2.969933 70.950893 0.001311

0.137194 0.352042

-0.802926 -0.679077 1.616230 -0.519323 -0.771881

-0.019751 0.002695 -Ez:: -0:000132

-3.3::277

-0.2&59

1.117937 1.4007w 1.168694 12.326125

3.621540 15.075573

0.000244 0.056599 0.141723

-0.ow177 -0.014608 -0.039887

-0.326488 -0.357447

0.780909

-0.303402 -0.413413 0.667661 0.512130

0.019412 -0.001337 0.000251

0.344238

0.919598

0.088726

0.091600 -0.203729 0.078166 0.119764 -0.235266

-0.093717

VALU IES

-90:;;. 12983

0.071138

-0.004845 5P 5P 5P

0 :

AND EXPECTATION

1s OR$.ENERGY

i t

COEFFICIENTS

KDoo= -0.13333333333

S 8ASIS,OR8ITMS

1: 6 0

-2.1::205

1.227899 1.705367 1.056917 3.785025

108.853922 0.005568

0.090202

0.046815

-0.334499 0.308312 0.284806 -0.311465 -0.676457

-0.209497 F 8ASIS.OR8ITALS

-0.5~103

AND EXPECTATION 4F -3.052515 0.535335 0.347314

1.693137

6RB.ENERGY CR>

3.377207 0.765650 1.302305 9.256680



2.296723



6.580278

-0.019526 -0.129820 0.157712



4F 4F 4F

17.430959 9.820884 5.321014

VALUES

23.918093 -0.160520 -0.594970 -0.390920

0.205748 -0.337527

-0.587719 -0.270790

296

Atomic

Data and Nuclear

Data Tables,

Vol. 28, Nos. 9/4. May/July

1961

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE IRIDIUM+

D*6 QUINTET

0.

77-l SVMETRV SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLDSED SHELLS q OPEN SHELL OCCUPATION =

DOUBLE ZETA

NUCLEAR CHARGE = 77.DOODDD ND.DF ELECTRONS= 76 VECTOR COUPLING COEFFICIENTS KDW= -0.13333333333 KDDP- -0.02222222222 TOTAL ENERGY -16805.12791398 S BASIS,DRBITALS DRB.ENERGV CR>

IS 1S 25 2s 35 3S 4S 4s 5S 55 6S 65

78.238032 50.279086 38.548708 33.109920 24.359875 19.569137 12.385081 9.472137 6.213976 4.202606 2.693599 1.659604

P BASIS,ORBITALS ORB.ENERGV



2P 2P 3P 3P 4P 4P 5P 5P

49.680254 35.150074 32.462937 19.279447 11.525925 8.410762 5.683267 3.610743

D BASIS,ORBITALS ORB.ENERGV

30 30 4D 40 5D 5D

30.367821 19.151145 12.454545 8.218721 4.801666 2.677463

POTENTIAL ENERGY -33610.2371BDD4

-0.02222222222 KINETIC ENERGY 16805.10926606

VIRIAL THEOREM -2.ODODDlll

AND EXPECTATION -2566.8iz204 0.019666 O.DOD517 76.449329 11715.352661

VALUES 2s -431.584537 0.082879 0.008052 17.990612 1308.726867

KDD4-

S 12 6 0

0.915113 0.104879 -0.077852 0.063683 -0.015531 0.008786 -0.002014 0.001269 -0.000344 0.000170 -0.OWO54 D.DOOD20

0.024297 0.578490 -0.477744 -0.808766 -0.025420 0.008453 -0.000953 0.000636 -0.000164 0.000074 -0.000023 D.OODOD8

AND EXPECTATION

-22.8:;207 0.462817 0.241172 3.024286 73.606326

-3.9::120 1.085196 1.318049 1.205654 13.184593

-0.5~;505 3.050866 lD.478630 0.407409 1.399066

-0.007474 -0.281273 -0.343943 1.237888 0.143462 -1.400416 -0.057723 0.018791 -0.003171 0.001468 -0.000422 0.000150

0.002063 0.141736 0.190273 -0.648105 -0.345144 1.274753 -0.645344 -0.639795 -0.014070 0.001623 -0.000529 0.000173

0.000181 0.060141 0.069006 -0.257512 -0.197486 0.622188 -0.393707 -0.326850 0.737175 0.448473 0.006D60 -0.000176

-0.000373 -0.018363 -0.027500 0.088242 0.057031 -0.192842 0.118953 0.123477 -0.330960 -0.047176 0.591251 0.520669

4P -19.260084 0.468592 0.249071 2.930770 24.431086 805.962715

-2.7:!522 1.184795 1.582988 1.096128 4.084423 119.917561

VALUES

-413.8:!586 0.070147 0.005959 17.994657 436.301817 16048.908378

-94.2::297 0.199868 0.046186 6.906668 99.158618 3484.960908

-0.113883 -0.852322 -0.043735 -0.007170 0.003248 -0.002246 0.000699 -0.000242

0.020152 0.512999 0.089194 -1.172136 -0.058375 0.022759 -0.004943 0.001525

AND EXPECTATION

3s -102.579258 0.209336 0.049946 6.967395 296.674120

-0.017789 -0.232689 -0.101287 0.817253 -0.803463 -0.414552 -0.005393 O.OODOlO

VALUES

0.009075 0.085058 0.048834 -0.343946 0.437352 0.143565 -0.734381 -0.425598 F BASIS,DRBITALS

-78.9:!480 0.175097 0.035819 6.819356 57.199266 615.675190

-12.6:334 0.480451 0.266351 2.737522 13.117234 125.022652

-0.9::485 1.548895 2.769359 0.828972 1.522101 11.223370

-0.167774 -0.826534 -0.053705 0.009191 -0.001855 0.000635

0.079249 0.447683 -0.527705 -0.628360 -0.019416 0.002444

-0.022430 -0.141285 0.213851 0.162217 -0.606523 -0.541327

297

ORB.ENERGV CR>



4F 4F

14.076857 7.015872

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-3.8: i908 0.50 ,018 0.30 i957 2.37 1682 6.97 ,440 25.586405 -0.426482 -0.688545

Data Tables.

Vol. 26, Nos. W4. May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE

IRIDIUM+ D'6

QUINTET

77-2

D. TZ OUTER SHELLS

SYMETRY SPECIES NUIBER OF BASIS FUNCTIONS= NUMER OF CLOSED SHELLS OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 77.DDDOOO NO.OF ELECTRONS= 76 VECTOR COUPLING COEFFICIENTS KDDD= -0.13333333333 KDDP= -0.02222222222 TOTAL ENERGY -16805.65602878 S BASIS,ORBITALS OR$.ENERGY



1S 78.253808 1s 50.292515 2S 25 35 3S 4s IS 5S 55

38.453420 33.068585 24.766778

65 65 6S

2.021072 3.083920 1.406263

19.553649 12.497335 9.602520 6.413315 4.107989

P 8ASISJtR8ITALS ORB.ENERGY 4**2> PP 2P 3P 3P 4P 4P 5P 5P 5P

ENERBY

-33611.27952500

AND EXPECTATION -2566.9:;496

0.019666 O.OW517 76.449324

11715.384628

0.082881 0.008053

17.990241 1308.676777 0.024233 0.578354

-0.493129

-O:D82617 0.068866 -0.016416 0.008855 -0.002378 -D.D00501 o.DoD295

-0.792587 -0.024888 0.007256 -0.000916 0.000642 -0.000187 O.DODD98

-tzEl -0:DOOO30

-:*w: -0:DDoo10

0.001579

AND EXPECTATION -413.9:!622 0.070149

KINETIC

-102.6:;751 0.209338 0.049946 6.967256 296.659745 -0.007214

-0.281649 ‘f . ;js2m;; 0:126863 -1.383429 -0.059351 0.019542 -0.003684

0.001957 -0.oDo793 0.000452 -0.ODO166

-94.3&73 0.199874

-19.3::747 0.468402 0.248868

17.994369 0.005960 436.292726

%E 99: 155620

16048.901270

3485.133454

806.854374

2.932168 24.454269

0.019851

-0.015837 -0.240528 -0.105379

-0.111239

0.520840 0.091696 -1.176178

-0.005279

-0.081195

0.825141 -0.721973

0.044438 -0.014573

-0.474223 -0.027075

0.006958 -0.001392

0.002610 -0.WO817

ORB.ENERBY
30.779484

19.324488 12.777467 8.554661 5.524939 3.482566 2.153622

0.002493 -0.001213 0.000316 AND EXPECTATION

-79.Oii589 0.175109 0.035823 6.818836 57.192105

615.633253 -0.154575 -0.832346

-0.064198 0.012884 -0.003884

0.001967 -0.000633

;

VIRIAL

THEOREM

-2.00000194

-22.9%57 0.462659 0.241004 3.025501 73.662274 0.001478 0.142855 0.177427 -0.632320 -0.325057

1.250676 -0.597981 -0.683367 -0.018358

-3.9:;991 1.082502

1.311449 1.209237 13.279899 0.000294 0.060132 0.069706 -0.258806 -0.177344 0.600663 -0.349095 -0.382177

0.665194

0.002515 -0.w1012 O.ODO496 -0.OW174

0.520786

0.019414 -0.w1171 0.000140

-0.5!:306 3.049442 10.478385 0.407530 1.396047 -0.000176 -0.018709 -0.023581 0.083340 0.055505 -0.190264 0.109965 0.133647 -0.284261 -0.125305 0.382315 0.572299 0.194128

VALUES

-0.868171 -0.028670 -0.W8185 0.005685

6.776387 4.758756 3.172131

ENERGY

16805.62349623

34.946280 31.501535

19.390910 11.649709 8.841916

t

3F : 6

VALUES

-431.6&73

;m;

i

-0.02222222222

49.911856

D 8ASIS.OR8ITALS

30 30 4D 4D 50 5D 5D

POTENTIAL

KDD4=

D 1: 6 0

VALUES 40 -12.743468 0.480216 0.266104

2.739112 13.131041 125.149390 0.071663 0.453863 -0.453837 -0.682368

-2.7::645

1.181404 1.574728

1.100042 4.115939 120.854139 0.006744

0.091920 0.047119 -;. ;:;w: 0: 253901 -0.343023 -0.660495 -0.199288 F BASIS,ORBITALS

-D.9::975 1.546150 2.774128 0.833380

%-ENER6y

4**2>

-8%:

26.015983

4F 17.898657 4F 10.156611

-0.156154 -0.593490

4F

-0.390668

5.589098

VALUES

-3.95):636 0.516187 0.321341 2.370818 6.983587



1.543099 11.434065 -0.02’1315

AND EXPECTATION

0:220706 ylo~~

-KE::

-0: 001598

-0:22603B

298

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Ncm. 3/4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE IRIDIUM

D*7 QUARTET F.

77-3

DOUBLE ZETA

SVMETRV SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 77.000000 NO.OF ELECTRONS= 77 VECTOR COUPLING COEFFICIENTS KDOO= -0.08571428571 KDDP= -0.01449396085 TOTAL ENERGY -16805.54378926 S BASlS,ORBlTALS ORB.ENERGV

4**2> IS 1s 2s 2s 3s 3s 45 4s 55 5s 65 6s

78.267822 51.791116 37.689580 33.926051 21.740166 20.139189 12.996352 9.709483 6.143413 4.091962 2.458624 1.378570

P BASlS,ORBlTALS ORB.ENERGV

4**2>

2P 2P 3P 3P 4P 4P 5P 5P

50.068464 35.083220 31.390318 19.336581 11.678489 8.658967 5.665138 3.538899

0 BASlS,ORBlTALS DRB.ENERGV

4**2>

3D 3D 40 4D 50 5D

30.368687 19.146855 12.391486 8.171844 4.679902 2.489703

POTENTIAL ENERGY -33611.10249206

AND EXPECTATION

KDD4=

1: 6 0

-0.00283215327

KINETIC ENERGY 16805.55870279

VIRIAL THEOREM -1.99999911

VALUES

-2566.4:;957 0.019666 0.000517 76.449373 11715.388523

-431.1:;227 0.082880 0.008052 17.990580 1308.682400

3s -102.134763 0.209339 0.049947 6.967271 296.655152

-22.4;:174 0.462846 0.241204 3.024043 73.594820

-3.5::825 1.091236 1.334278 1.198903 13.018239

-0.2&81 3.530821 14.279315 0.352876 0.973476

0.912104 0.104946 -0.090442 0.077979 -0.033675 0.029091 -0.002293 0.001184 -0.000278 0.000130 -0.000035 0.000012

0.019582 0.562035 -0.335606 -0.922465 -0.084478 0.064354 -0.003028 0.001507 -0.000329 0.000145 -0.000039 0.000014

-0.005098 -0.273428 -0.716558 1.595093 0.835682 -2.081318 -0.061836 0.014366 -0.002061 0.000931 -0.000229 0.000078

0.001474 0.136658 0.420838 -0.878514 -1.368072 2.322637 -0.528841 -0.774049 -0.015865 0.001790 -0.000454 0.000140

-0.000200 0.057848 0.160223 -0.348130 -0.764286 1.203964 -0.335034 -0.391342 0.761218 0.422302 0.005588 -0.000413

-0.000463 -0.014227 -0.054311 0.105335 0.169209 -0.284617 0.075673 0.126160 -0.289937 -0.002748 0.576490 0.551220

AND EXPECTAl :lON

VALUES

-413.4:!816 0.070148 0.005959 17.994631 436.303474 16049.382050

-93.8&26 0.199870 0.046187 6.906639 99.156817 3484.675045

-18.8:!121 0.468596 0.249075 2.930714 24.429270 805.773029

-2.3::672 1.194558 1.612093 1.087526 4.017690 117.731294

-0.107403 -0.866959 -0.035343 -0.006561 0.003096 -0.002078 0.000568 -0.000199

0.016778 0.522570 0.090479 -1.177745 -0.062361 0.023737 -0.004423 0.001392

-0.013865 -0.242336 -0.103904 0.826775 -0.738171 -0.476629 -0.010370 0.000909

0.007224 0.088521 0.050142 -0.346139 0.404036 0.171887 -0.738049 -0.424362

AND EXPECTATION -78.4:;692 0.175096 0.035818 6.819403 57.199701 615.676176

VALUES 4D -12.246832 0.480443 0.266350 2.737534 13.117508 125.040831

-0.5ii666 1.616950 3.049222 0.798997 1.418298 10.331014

-0.167797 -0.826968 -0.053357 0.009294 -0.001763 0.000584

0.079647 0.446722 -0.539190 -0.617973 -0.017390 0.002023

-0.021315 -0.136065 0.213104 0.142445 -0.619547 -0.538352

F BASlS,ORBlTALS

299

ORB.ENERGV

4F 4F

14.070557 7.011459

Atomic

Data and Nuclear

AND EXPECTATION 4F -3.424730 0.509145 0.307140 2.378282 6.972404 25.575785

VALUES

-0.426992' -0.688145

Data Tables.

Vol. 26. Nos. 3/4. May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartme-Pock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

of Tables

TABLE 77-4 IRIDIUM 0*7 QUARTET F. TZ OUTER SHELLS

SYRHETRYSPECIES NLMBER OF BASIS FUNCTIONS= 1: NUUBEROF CLOSED SHELLS * 6 OPEN SHELL OCCUPATION = 0

NUCLEARCHARGE.= 77.OOOOOo NO.OF ELECTRONS= 77 VECTOR COUPLING COEFFICIENTS KW)O= -0.08571428571 KDD2= -O.OlU93%%5 TOTAL ENERGY -16806.08294042 S 8ASISJlR8ITALS

POTENTIAL ENERGY -33612.13296164

2s 25 3s 35 45 4s 55 5s

37.729138 34.098171 22.475881 20.089546 13.254073 9.917110 6.398256 4.351752

65 6s

1.794650 2.907005 1.124379

P 8ASIS,OR8ITAlS z*ENER6y



2P PP 3P 3P 4P 4P 5P 5P 5P

50.330721 35.064239 30.954350 lg.446687 11.885877 9.185627 6.530586 4.532124 2.965636

KINETIC ENERGY 16806.05W2122

li

VIRIAL THEORER -2.00000196

0.910879 0.106751

-22.4:725 0.462683 0.241029 3.025287 73.652111

-431.1::812 0.082881 0.008053 17.990205 1308.641087 0.019903 0.561992

-0.005317 -0.273292 -0.754514 1.626262 0.552704 -1.786608

-s%E pml

:"o*g;; -Oh67572

-pOOO;;

-piJ

-pi&M;

-0hO445 O.WO232

XE -01002374 0.001215

-pOOO8& -0:000015

-t ZiE -0:000016

-K%x -o:WW71

AN0 EXPECTATION VALUES 2P -4ym;~l -9pEM;

4P -18.878325

Oh05960 17.994352 436.293331 16049.154898

Oh46189 6.906432 99.154395 3485.020862

KZE 2:932135 24.453594 806.805862

-0.103644 -0.874054 -0.031263

0.017162 0.522043 O.lW660 -1.180704 'ppf

-0.013599 -0.243184 ym;;

-:-::z -oh04058 0.001577 'EE .

-0: 010406 0.004799 -0.001193



-78.5&76 0.175109 0.035823 6.818812 57.191726 615.623402

E%:: 2: 7391% 13.131877 125.163455

30 30.704964 30 19.289345 40 12.723777 4D 8.495180 50 5.401757 50 3.300118 SD 1.926128

-0.157011 -0.831478 -0.061802 0.011861 -0.003268 0.001528 -0.000477

0.073WO 0.453165 -0.U6927 -0.673842 -0.036124 0.004821 -0.Wl345



7

5

-0.00283215327

-0:610460 -0.579191 -0.037077 0.006645 -0.001674

D BASIS.ORBITALS AND EXPECTATION VALUES ORB.ENERGY
t

0 :

AND EXPECTATION VALUES

OR$.ENERGY -256$06& eRH2, 0:000517 *l/R> 76.449350 11715.400612 1s 78.285915 1s 51.756080

m4=

i

-12.3ii510

-0.5::730 1.618940 3.086916 0.802680 1.437395 10.527398 -0.020773 -;.:;;n~~ 0:205234 -0.395263 -0.572091 -0.229895

300

0.001028 0.137668 0.420421 -0.870653 -0.919865 1.860152 -0.440962 -0.849422 -0.024458 0.004062 -0.001306 0.000564 -0.000194

-3.5::091 : %z 11202667 13.119493 0.000180 8%f9 -0:360278 -0.481368 0.912501 -0.258758 -;. mm;; 0:516674 0.020246 -0.001664 0.000377

-0.2::358 3.534314 14.383605 0.353284 0.974184 -0.000174 -0.014773 -0.048721 0.098131 0.122672 -0.236512 0.065238 0.137025 -0.237279 -0.093678 0.358580 0.575303 0.246388

-2.3:!007 1.191120 1.604015 1.091556 4.050320 118.717897 0.005808 p9;09;; -0:345076 0.309252 0.293638 -0.408587 -0.628714 -0.158616 F BASIS,ORBITALS AND EXPECTATION VALUES 4F ORB.ENERGY -3.516268 0.516480 4**2> 0.321859 2.370146 26.001160 4F 4F 4F

17.833905 10.107297 5.555454

Atomic

Data and Nuclear

-0.158970 -0.596455 -0.385437

Data Tables,

Vol. 28. W.

2/4. May/July

1981

A. D. MCLEAN

Rootham-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TABLE PLATINUM+

D*7 QUARTET F.

DOUBLE ZETA

NUCLEAR CHARGE = 7B.OOOOOO NO.OF ELECTRONS= 77 VECTOR COUPLING

KODL= -0.01449396085

TOTAL ENERGY

POTENTIAL

CR*?+

cl/R**2,

IS IS

79.263448 52.476898

2s 2s 3s

37.353173 34.352567

Xi 45 4s 5s 5s 65 65

23.719035 19.831376 12.827667 9.747767 6.380508 4.318608 2.763771

1.696523

P BASIS.ORBITALS ORB.ENERGY CR>

CR**&
2P 2P 3P 3P 4P 4P 5P 5P

49.913327 35.310896

AND EXPECTATION -2636.6:;921

-444.5;;094

0.019411 0.000504

0.081761 0.007836 18.237810

77.448646

12023.335181

1344.759095

0.913523 0.103093

0.019555 0.562352 -0.456880 -0.797968 -0.047262 0.023343 -0.002905 0.001691 -0.000424

-0.117733 0.106809 -0.017520

0.011636 -0.002257 0.001338 -0.000354 0.000174 -0.oooo54 0.000020

0.000199 -0.000062 0.000022

AND EXPECTATION VALUES 2P -426.587876 -97.6;!588

0.069186 0.005797 18.242673 448.357740 16715.386734

0.196855 0.044802 7.013009

102.196444 3642.147924

-0.122422

0.021820 0.522662 0.080602

32.557873

19.594536

-0.007513

-1.174529

11.753343 8.664561 5.850641 3.720881

0.003488 -0 .w2429 0.000728 -0.000250

-0.059962 0.023753 -0.004900 0.001501

ORB.ENERGY CR>

4**2>

SYW4ETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

1: 6 0

AND EXPECTATION -82.0::731 0.172315 0.034681 6.927542 59.010736 644.852238

30.865031

-0.165052

19.492081 12.693462

-0.828197 -0.054902

8.433631 4.968573 2.767789

-0.001937

0.009768 0.000655

KOD4- -0.00283215327 KINETIC ENERGY 17329.92267348

VIRIAL THEOREM -2.00000094

VALUES

-0.857055 -0.028783

D BASIS,ORBITALS

3D 30 4D 4D 5D 5D

ENERGY

-34659.86168090

-17329.93900743

ORB.ENERGY

78-1

COEFFICIENTS

KOOO= -0.08571428571

S BASIS,ORBITALS

of Tables

7 1072913 305.682999

-23.8::203 0.454756 0.232812 3.080073 76.378935

-0.004080 -0.275841 -0.960691

0.000680 0.138906 0.548290

-106.1::362 p2;':

1.853766 0.141457 -1.408941 -0.053192 0.014484 -0.002153 0.000986 -0.000269 0.000094

-20.2:!216

0.459921 0.239889 2.987522 25.374942

849.617606 -0 .OlB379 -0.239151 -0.099383 0.826247

-0.791806 -0.426656 -0.007014 0.000249

VALUES -13.4&85 0.470113 0.254874 2.797319

13.679010 132.643788 0.078287 0.452286 -0.524473

-0.631419 -pm; .

-1.012692 -0.413791 1.371261 -0.606878 -0.692835 -0.013667 0.001071 -0.wo350 0.000106

-4.1::361 1.057394 1.251154 1.239685 14.006141

-0.5::787 2.981075 10.010665 0.417164 1.471217

-; . WI;;;

-0.000244 -0.018036

0:219028 -0.413700 -0.241537 0.687072 -0.372516 -0.372722 0.747410 0.445935 0.006185 -0.000244

0.009440 0.088921 0.049266 -0.353806 0.438716 0.158374 -0.743481 -0.422506 F BASIS,ORBITALS

301

0.589002 0.523028

-2.9:;715 1.150700 1.492746 1.130705 4.358720 130.327915

SD -1.034034 1.489772 2.563113 0.864400 1.661387 12.593137 -0.022772 -0.146949 0.219905 0.170133 -0.619411 -0.532122

-0.336354 -0.042644

ORB.ENERGY

4F 4F

14.439189

Atomic

7.276260

Data and Nuclear

AND EXPECTATION 4F -pm;;;

VALUES

0: 286980

2.450338 7 -380505 27.755005 -0.423135 -0.688475

Data Tables,

Vol. 26, Nos. 3/4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See pege 207 for Expianations

TABLE PLATINlJN+

0*7

QUARTET

F. TZ OUTER SHELLS

NUCLEAR CHARBE = 78.OoOOoO nO.OF ELECTRDNS= 77 VECTOR COUPLINB COEFFICIENTS KOOO= -0.08571428571 XDDZ= TOTAL ENERGV

-17330.44480915

*R-2*

d/R>

1s 79.320335 1S 52.022982 2S 39.261008 2S 3s 35

POTERTIAL ERERBV -34660.8772)029

17330.43243114

-2636.72511 0.019411 0.000504 77.44B636

12023.413529

-Wo.~6%~ 0:007037 10.237446

1344.719671

0.905825

-0.020173

-0:051799

0.014617

0.027616

0.001597 -0.002620 -0.OW486 O.OOo298

-oo-%Z -o:mO465 o.Dw25B

-oo%i~d -o:ooBO2a

-00-E: -O:OMO24

6S 65 65

3.231323 2.130556

6.64BO2B 4.611243

1.464195

P BASISJRLBITALS oRB.ENERSV
2P 51.075306 2P 3P 3P

35.459001

5P 5P 5P

7.560287

30.519241 19.860788 4P 12.053150 4P 9.610105

AND EXPECTATION 7D

-426.62j136 0.069188 0.005797 18.242385 448.351768 16716.129669

0 BASIS,DRBITALS

3642.532257

-0.024527 -0.007582 0.005973 -0.006735 0.002582 -Z%f AND EXPECTATION

-82.12764 0.172326

wR**3>

0.034684 6.927050 59.004605 544.851160



-1.6R1287 -0.076337 0.022437 -0.OD4141 0.002323 -0.ooo937 o.ooO514

O.oOO448 0.059039

-0.000184

0.125598 -0.311861 -0.361965

1.612413

0.787290 -0.245820 -0.498690

-0.423770 -0 A49281 -0.028380 0.005552

-0.5:713 2.900494 1p;;p; l&8318 -0.ooO230 -0.016274 -yw;j

0:113104 -0.247781

!E:::: 01027232

'00%i99~~ -0:000326

2.988772 25.395340 850.320659

. -X%tE

-0.011767 -0.250593

1: 485943 1 J34169 4.386820 131.115271

-E2f -0:017615

zz: 0: 053905 -0.358349 0.281182 0.348142 ym2;;

0.005733 -0.001272

-0:255342

VALUES All

F BASIS,ORBITALS

-13.5&8 0.469918

ORB.ENERGV
-

0.254678 2.798761



13.691724 132.754033

!!%Ei

0.013549 -0.0040%

50 50

3:655323 2.253888

O.W2025 -0.OOo631

0.006260 -0.001717

-0.834873 -0.067021

-4.lif379 1.055134 1.245770 1.242881 14.094793

0.454617 0.232667 3.081177 76.433428 8%::: 0: 298770 -0 * 739045 -0.697605

0: 111455 -1.190966

ifi

31.370507

30 19.698844 40 13.098263

-0.149596

; i pm&

0.069291 0.459521 -0.435147 -0.697971 -0.043866

30

!EEE 305: 694629

-23.9E676

VALUES BP

7o%E 102: 197349

-0.102450 -0.881196

ORB.ENERBV

VIRIAL THEOREM -2.OOOOOo71

-+I;;

5.191166 3.4D4046

-106.2::238 0.206274

0.020767 0.567404 y;m&

0.109583

23.791909 10.151121 13.269139

KINETIC ENERGY

1: 6 0

VALUES

-0.007738 0.073422

45 4s 5S 5s

SVWETRV SPECIES NUMBER OF BASIS FUNCTIONS= NWER OF CLOSED SHELLS = OPEN SHELL OCCUPATION *

KBB4= -0.00283215327

34.667321 20.434730

78-2

-0.01449396085

5 BASIS,ORBITAl.S AND EXPECTATION ORF.ENER"V

of Tables

AN0 EXPECTATION 4F -4.45i107 0.498976 0.299092 2.443075

WR**3,

-0.0211% ‘yo&

IF 4F 4F

18.334252

10.463249 5.831901

VALUES

7.390100 28.191735 -0.153213

-0.593947 -0.388066

01237664 -0.367618 -0.578890 -0.235715

302

Atomic

Data and Nuclaar

Data Tables.

Vol. 26, Noa. 3/4. May/July

1961

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE PLATINUM

SINGLET

S. DOUBLE

ZETA

SYKWETRY SPECIES NUHBER OF BASIS FUNCTIONS= NUHRER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 7B.OOOOW NO.OF ELECTRONS= 78 POTENTIAL

TOTAL ENERGY

-17330.55167695 S BASIS,ORBITALS ORB.ENERGY



IS 79.341968 1s 53.519649 25 2s 35 3s 45 45 5s 5s

37.878556 35.935992 23.880243 20.166046 12.736343 9.736250 6.233955 4.013436

P BASIS,ORBITALS

ENERGY

-34661.11889203

AND EXPECTATION -2635.9:;016

0.019411 o.ooo504 77.448716 12023.415760

-0.165099

0.153169 -0.014655 O.W9878 -0.001670 0.000960 -0.OOOlB7 O.WOO63

-105.3::027 0.206280 0.048496

7.072619 305.673012

0.015495

-0.004661

0.553240 0.364566

-0.266780

-1.597665

2.789777 0.355924 -1.577652 -0.061036 0.017988 -0.002105 0.000687

-0.061553 0.030606 -0.OO314B 0.001751 -0.000321 0.000102

AND EXPECTATION

KINETIC ENERGY 17330.56721508

VIRIAL

1; 5 0

!3

SD

:

d

3

:

THEOREM

-1.99999910

VALUES

-443.7;;444 0.081762 O.W7836 18.237732 1344.713862

0.907057 0.109340

78-3

-1.914463

-23.1s391

-3.4:ia73

1.072789

0.454829 0.232884 3.079380 76.342837

1.291677

1.221955 13.564023

0.000837 0.134555 1.052314

-1.488380 -0.562113

1.482793 -0.602382 -0.686459 -0.012451 0.000532

-0.000498 0.057137 0.404233 -0.583058 -0.310478 0.732177 -0.375280 -0.344943

0.801922 0.393082

VALUES 4P

ORB.ENERGY CR>



2P 2P 3P 3P 4P 4P 5P 5P

16715.691290

-96.9::542 0.196859 0.044805 7.012858

102.191544 3641.779827

50.197165

-0.116640

0.019146

35.377979 32.021722

-0.862815 -0.029221 -0.007022 0.003243 -0.002176 o.ooo57a

0.525747 0.083968

19.617760 11 .a17260 8.762587 5.754803 3.509836

0 BASIS,ORBITALS ORB.ENERGY

30 30 40 40 50 50

-425Z981 0.069186 0 .w5797 18.242661 UB.359060

30.683056

19.416665 12.445950 8.250693 4.652746 2.294846

-0.000194 AND EXPECTATION -81.2;~013

-1.177547 -0.060762 0.023240

-0.004193 0.001268

-12.6::464

0.469936

0.034680 6.927681

0.254653 2.797943

59.011043

13.684569 132.759186

-0.170848 -0.825632

0.239899 2.987406 25.372227 849.423860 -0.015708 -0.243673

-0.101491 0.830792 -0.765057 -0.452821 -0.008213 0.000241

VALUES

0.172311

644.794299

-19.417685 0.459930

0.082716 0.446721

-0.051295

-0.572369

0.009470 -0.001627 0.000483

-0.587511 -0.012525 0.001263

-2.2:!006

1.174710 1.563203 1 .lOB768 4.185737 124.615885 0.008322 0.088422 0.050070 -0.349332 0.422158 0.155983 -0.760825 -0.406430 F BASIS,ORBITALS

-0.3::068 1.677714 3.347867 0.782013 1.371510 10.053680 -0.020733 -0.131751 0.223282 0.110584 -0.638628 -0.539224

303

ORB.ENERGY CR>



IF 4F

14.431364 7.271140

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-3.5::752 0.492866 0.287156 2.449918 7.378266 27.742673 -0.423758 -0.687967

Data Tables.

Vol. 26. Nos. 3/4, May/July

1281

A. D. MCLEAN

and R. S. MCLEAN

Rootban-Hamee-Fock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE PLATINUN

SINGLET

78-4

S. TZ OUTER SHELLS.

SYMETRY SPECIES NUl48ER OF BASIS FUNCTIONS= NUN8ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 78.OOOOOO NO.OF ELECTRONS= 78 TOTAL ENERSY

POTENTIAL

-17331.09109870 S BASIS,ORBITALS ORB.ENERGY

4**2>

1s 79.344436 1s 52.570637 2s 2s

37.878556 35.U2661

if

EEi

IS 4s 5s 5s 5s

12:778124 10.068136 7.422421 5.432482 3.680705

P BASIS,ORBITALS ORB.ENERGY 4**2>

2P 2P 3P 3P 4P 4P SP 5P 5P

51.480961 35.878326 32.026756

0.019411

-105.4;~509 0.206281 0.048496 7.072515 305.652237 -0.005118 -0.273162 -1.316520

*p;;

-pO4:~~

-0:000894 o.OBO450 -0.000103

-0:001050 0.000505 -0.000114

-0:006850 0.002942 -0.ooo559

-GE

AND EXPECTATION -425.8::539

418.351274 16716.028360

~~~~i! 7:012679 102.191012 3642.339199

AND EXPECTATION



-81.3;250 0.172324 0.034684

*l/R,

6.927106 59.003063 644.730012 -0.161476 -0.829213 -0.058496 0.011039 -0.002647 0.001127 -0.ooo349

: 0

t

i

VIRIAL THEOREM -2.00000262

-23.1::347 0.454685

-3.4&95

0.232735 3.080558 76.392880 o.OOOQ77 0 s139644

1.070283 1.285767 1.225402 13.658246 o.wo122

0.651858

0.057767 0.278665

-1.082095 -0.387852 1.285336

-0.458400 -0.191852 0.599515

-0.505785 -0.761560

-0.260626 -0.479506

-0.033473 0.002108 -0.000893

0.328669 0.678292 0.224054

VALUES -96.98:739

0.069188 0.005797 18.242388

ENERGY

17331.04561071

2.166956 0.230166 -1.444579 -ym6;

ORB.ENERGY

1.679766

-1.179963

-pl6;;;

0.001847 -0.000883 o.oOO220

5.315964

0.560682 -0.062586

-0.166394 0.154445

6.872314 4.794412 3.094639

3.098054

0.019612

0.907852

-0.004389

12.834773 8.591638

0.007837 18.237355 1344.707835

0.110773

9.169061

30.964710 19.545045

0.081763

0.000604 77.448701 12023.446238

KINETIC

:

i

VALUES

-U3.8:$669

-2636.935857

11.874700

D BASISJM8ITALS

30 30 40 4D 5D 5D 5D

AND EXPECTATION

-0.093986 -0.871587 -0.044842 -0.006763 0.004894

19.728717

ENERGY

-34662.13670941

D 1; 5 0

0.015477 0.514067

0.110605 -1.180664 -yM;f; -0:013434 0.005442 -0.001214

-lp&~~ 01239726 2.988780 25.397075 850.572123 -0.013440 -0.238884 -0.115336 0.831818

-0.693412 -0.498489 -0.032315 0.003975 -0.001291

VALUES -0.3::702

13.699668 132.861638

1.385899 10.215181

-0.491955 -0.656420 -0.027639 0.003606 -0.ow947

0.005675 0.090831 0.050451 -0.344713 0.344508 0.271345 -0.369188 -0.636565 -0.207441 F BASIS,ORBITALS

-12.7&62 0.469729 0.25U52 2.799668

0.076105 0.454627

-2.2::477 1.171294 1.554944 1.112706 4.217140 125.550408

ORB.ENERGY

1.693764 3.486196

-0.020430

-0.131019 0.178206 0.181273 -0.448936

4F 4F 4F

0.299908 2.441988



28.166973

18.212856 10.367877 5.764532

VALUES

-3.6:649 0.499443





0.783660

AND EXPECTATION

7.385143 -0.158442 -0.600145 -0.377644

-0.538822 -0.244267

304

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Nos. 3/4, May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE PLATINUH

D*9

S*l

TRIPLET

78-5

D. DOUBLE ZETA

SYMETRY SPECIES NUHBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 78.000000 NO.OF ELECTRONS= 78 VECTOR KSSO= KDDO= KSDP=

COUPLING COEFFICIENTS -1.ODDDDDOODDO -0.02222222222 KDDZ= -0.02222222222

TOTAL ENERGY -17330.51386776 S BASIS,ORBITALS ORB.ENERGY



1s 1s 2s PS 35 3s 4s 4s 5s 55 6s 65

79.402892 53.779044 38.543151 36.021430 25.026993 20.137187 12.671444 9.817353 6.337861 4.198240 2.428978 1.324793

P BASIS,DRBITALS ORB.ENERGY CR>



2P 2P 3P 3P 4P 4P 5P 5P

51.091017 35.548237 31.393742 19.666961 11.905410 8.904034 5.806249 3.589056

D BASIS,ORBITALS DRB.ENERGY

30 3D 4D 40 5D 50

30.756823 19.447468 12.546540 8.325918 4.760262 2.446933

0.00070546737

POTENTIAL ENERGY -34661.04903995

AND EXPECTATION VALUES 1s 2s -2636.068700 -443.959731 0.019411 0.081762 0.000504 0.007836 77.448719 18.237747 12023.507137 1344.689195 0.902647 0.114616 -0.139194 0.126881 -0.013073 0.007605 -0.001780 0.001120 -0.000254 0.000110 -0.DODO27 0.000009

0.014016 0.551842 0.322404 -1.549419 -0.053329 0.018871 -0.002278 0.001357 -0.000272 0.000107 -0.000026 0.000009

AN0 EXPECTATION

5

D 6

2F

d

i

ii

0.00070546737

KINETIC ENERGY 17330.53517219 3s -105.547854 0.206278 0.048496 7.072693 305.673979

VIRIAL THEOREM -1.99999877

-23.2:fOOO 0.454812 0.232868 3.079555 76.347089

-3.5:2493 1.068388 1.280038 1.226872 13.683572

-0.2!:435 3.715327 15.875699 0.334889 0.838677

-0.004439 -0.265235 -1.435633 2.263288 0.300473 -1.503119 -0.067545 0.023002 -0.003235 0.001322 -0.000299 0.000103

0.000077 0.134933 0.733645 -1.154791 -0.447899 1.343171 1;. m;;

-0.000843 0.067593 0.277542 -0.450425 -0.243394 0.653168 -0.355962 -0.364400 0.755565 0.436344 0.008DO6 -0.001240

-0.000488 -0.012378 -0.689225 0.132152 0.045720 -0.143352 0.068599 0.114209 -00. g;;::;

4P -19.57B407 0 -459930 0.239899 2.987414 25.371954 849.355246

5P -2.345529 1.167583 1.541745 1.114953 4.233073 126.151732

-0:017039 0.001999 -0.000518 0.000177

0:543558 0.590631

VALUES

-425.9:!787 0.069186 0.005797 18.242636 448.367424 16717.477970

-97.0:;941 0.196858 0.044804 7.012917 102.193147 3641.783136

-0.102268 -0.876104 -0.030653 -0.006814 0.003402 -0.002312 0.000604 -0.000209

0.014966 0.527735 0.093523 -1.182725 -0.064457 0.024896 -0.004345 0.001347

AN0 EXPECTATION

KDD4=

1; 5 1

-0.012084 -0.247988 -0.107509 0.837352 -0.725502 -0.489764 -0.011290 0.000894

VALUES

0.006453 0.091714 0.052426 -0.354355 0.402799 0.182813 -0.749772 -0.418720 F BASIS,ORBITALS

-81.4::923 0.172313 0.034680 6.927608 59.010620 644.812245

-12.8::230 0.470142 0.254929 2.797127 13.677709 132.659648

-0.4%22 1.607661 3.040301 0.810300 1.469667 10.914617

-0.168456 -0.826726 -0.052737 0.009560 -0.001704 0.000544

0.080861 0.448973 -0.552391 -0.605895 -0.015442 0.001150

-0.021398 -0.137188 0.221365 0.132240 -0.633997 -0.534361

305

ORB.ENERGY CR>

4F 4F

14.431996 7.271276

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-3.7::992 0.492876 0.287166 2.449874 7.378047 27.741798 -0.423697 -0.688029

Data Tables,

Vol. 26. Nos. W4. May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Rootbaan-Hartne-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TABLE PLATINUM

D*9

S*l TRIPLET

78-6

D. TZ OUTER SHELLS

SYMETRY SPECIES NUH8ER OF BASIS FUNCTIONS= NUR8ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARSE = 78.OOOOOO NO.OF ELECTRONS= 78 VECTOR CoUPLINt

KDDP=

TOTAL ENERGY S BASIS,ORBITALS OR$ENERGY

<1/RH2>

2s 2s 35 35 45 4s 55 5s 65 6s 6s

79.399582 53.5u113 38.918702

ARD EXPECTATION -263@5;; 0:OOO504 77.448686 12023.477872

40

9:

it

KDD4=

0.00070546737

12.943196 10.027239

-O:W2060 0.001317

6.565995 4.419995 2.956253

-0.OW348 dOOl83

1.788110

-X*E63! -o:OOOO12

1.105771

4**2>

el/R**3> 51.104834 35.541157 30.889839

19.794218 12.150086

9.451973 6.683917 4.636455 3.0279O2

0 8ASIS.OR8ITALS ORB.ENERGY

4**2>

31.183879

19.622484 12.978570 8.705637 6.605333 3.303839

1.861817

1344.675960 0.015800 0.552277 0.283206

-1.510673

0.000269 -0.000096 O.OOOO46 -0.000017

0.0691%

0.044805 7.012747

0.005797

18.242371

102.191213 3642.084872

-0.101301

0.015670

-0.878567

0.526431

-0.029137 -0.006871

0.106599 -1.187350

0.004763 -po~oo;;

-0.086784 0.042213

-O:WO786 0.000214 AND EXPECTATION

-O:W1169

-0. W5961 -0.264256 -1.250064 2.072434 0.362711

-23.3::098

0.454668 0.232719 3.080706 76.406846 O.OOO601

0.134935 0.632300 -1.050331 -y . m;

-oo*EE! -0:000091

-0:485716 -0.784526 -0.024057 0.003797 -0.001264 0.000543 -0.wo184

-19.6:290 0.459766 0.239730 2 * 988735 25.395219 850.360663

-2.3::lOl 1.164565 1.534892 1.118679 4.263700 127.069324

-0: 003534 0.001682

-0.012184 -0.248124 -8iE -0: 582641 -0.607466 -yo3;;? -0: 001694

VALUES -12.8&23 0.469948 0.254743 2.798738

59.003771 644.807409

13.691956 132.763431

-0.155141

0.072329

0.011840

EJE 71072585 305.680474

-E%

-81.5:;306 0.172326 0.034684 6.927040

-0.003033 0.001352 -0.000407

VIRIAL THEOREM -2.00000138

-3.6::708 1.065881 1.273956 1.230302 13.777823

-0.2!:737 3.707290

-EE:

-0.000112 -0.013214

0.516891 0.024468 -0.002478 0.000501

-2:X:: Oh61332 -0.159306 0.064128 0.119473 -0.217069 -0 -082282 0.314995 0.571114 0.301234

01256707 -0.430689 -0.264873 0.673885 -0.281823 -0.449467 0.672844

l;.;i;%i; ok9305

VALUES

-97.1&11 0.196862

-426.Oii772

-0.832572 -0.062269

-105.6:;256

-1.554991 -; . ;;:m;t

AND EXPECTATION

118.350958 16716.025773

KINETIC ENERGY 17331.01670577

VALUES

-4U.O&28 0.081763 0.007837 18.237374

0.902982 0.114862 -0.126056 0.112972 'i.Og;;f

ORB.ENERGY eR>

30 30 4D 4D 50 50 SD

0.00070546737

POTENTIAL ENERGY -34662.05740059

36.071997 24.806712 20.260512

P BASIS,ORBITALS

2P 2P 3P 3P 4P 4P 5P 5P 5P

1

3F

-0.02222222222

-17331.04069482

IS is

D

;

1: 5

COEFFICIENTS

Ksso= -1.00000000000 KDW= -0.02222222222 K!xl2=

of Tables

0.457755 -0.462963

-0.679309 -0.034242

0.003931 -0.001375

0.005154 8%::: -pS; 0:318140 -0.422702

-0.616149 -0.164460 F 8ASIS.OR8ITALS

AND E:;ECTATION

VALUES

-O.4::852

1.615161 3.111542 ylg8l;~

2f*ENER6y

-3.836884 0.499369 0.299764



7.385690 28.169973



11:090331 -0.020456 -y:f

4**2>

4F 4F 4F

2.442119

18.244598

-0.157068

6.780776

-0.380336

10.392122

-0.598621

01206977

-0.415983 -0.559015 -0.240333

306

Atomic

Data and Nuclear

Data Tables,,

Vol. 26, Nos. 3/4, May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TABLE PLATINUM

0*9

S*l SINGLET

0.

78-7

DOUBLE ZETA

SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 78.000000 HO.OF ELECTRONS= 78 VECTOR COUPLING COEFFICIENTS KSSO= -1.00000000000 KOOO= -0.02222222222 KDO2= KSD2= 0.06666666667 TOTAL ENERGY

POTENTIAL

ORB.ENERGY

WR**2>

1s 79.403021 1s 53.568800 25 39.418606 2s 3s 3s 45 4s 5s 5s 6s 6s

35.924569 24.643288 20.320759 12.847573 9.927284 6.341274

4.190188 2.355511

1.269618

P BASIS,ORBITALS ORB.ENERGY

50.474037 35.423095

31.519247 19.657792 4P 11.906194 4P 8.901162 5P 5P

5.810374

3.593161

0 BASIS,ORBITALS ORB.ENERGY
30 30 40 40 50 50

30.766497

19.450516 12.555007

8.331960 4.771481 2.462820

ENERGY

-34661.02664249

-17330.49761600 S BASIS,ORBITALS

0.00070546737

AND EXPECTATION -2636.0::761

0.081762

0.000504 77.448707

12023.488982

0.007836 18.237737

1344.721042

0.902671 0.115240

0.015612 0.552240

0.186954

-0.101883 0.088325 -0.013384 o.ooB470 -0.001746 0.001061 -0.000230

-1.415571 -0.060759 0.025939 -0.003133 0.001836 -0.000369

0.000099

0.000148 -0.000035 0.000012

-0.000023 0.000008 AND EXPECTATION -425.9:;075

-97.0:;305

0.196858

0.005797

0.044804

18.242647 16715.956162

7.012918 102.193124 3641.812934

-0.111586

0.017352

-0.868544 -0.028788 -0.006686

0.527767 0.089048

0.003211 -0.002158 0.000560

-0.000193 AND EXPECTATION -81.463!306 0.172313 0.034681 6.927597

59.010601 644.816938 -0.168178 -0.826894 -0.052857 0.009564 -0.001712 0.000549

1

0.00070546737

KINETIC

ENERGY

VIRIAL

17330.52902649

THEOREM

-1.99999819

3s -105.554121 0.206279 0.048496 7.072669

305.687914 -0.006300 -0.263466 -0.973980

1.793171 0.404560

-1.593985 -0.071915 0.023194 -0.003100 0.001254 -0.000272 0.000092

6s

-23.2::329

13.656884

-0.196886 3.928725 17.758931 0.315399 0.709146

-0.000491

-0.000608

-3.5;;358

1.069565 1.283511 1.225720

0.454814 0.232871 3.079535 76.348674 0.000936

0.134189 0.497624 -0.914688 -0.551795 1.441737 -0.519901 -0.753294 -0.018881 0.002382 -0.000576 0.000177

0.057245 0.188313 -0.359660

-0.294517 0.702206 -0.322286

-0.397415 0.755072

0.437198 0.008632 0.000552

-0.011092 -0.057312 0.096277 0.050271 -0.138781 0.053792 0.112853 -0.242814 0.006392

0.518091 0.617955

VALUES

0.069186 448.359820

KDO4=

S 12 5

VALUES

-443.9E809

0.019411

of Tables

-1.181088 -0.064079 0.024709 -0.004329

0.001341

-19.5:1914

0.459931 0.239900 2.987427 25.372577 849.409543 -0.013886 -0.246753 -0.105571 0.836217 -0.726063 -0.489496

-0.011135 0.000832

VALUES

-2.3;!405

1.167699 1.541983 1.114782 4.231512 126.102225 0.007307 0.090924 0.051720 -0.353711 0.402520 0.183353 -0.748206 -0.420550 F BASIS,ORBITALS

-12diB64 0.470146 0.254936 2.797127 13.677749 132.658763

-0.465:947 1.602747

ORB.ENERGY

3.018396 0.812120 1.475468 10.963815



0.080665 0.449223 -0.550811

-0.021423 -0.137479

-0.607361 -0.015647 0.001155

4**2>

4F 4F

14.432024 7.271180

AN0 EXPECTATION

VALUES

-3.7::582 0.492881 0.287173 2.449855 7.377963 27.741465 -0.423697 -0.688033

0.220855 0.134075 -0.631835 -0.535578

307

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Nos. 3/4. May/July

1981

and R. S. MCLEAN

A. D. MCLEAN

Atomic Wave Functions, 2 = 55-92

Rootham-Hartme-Fock

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE PLATINUM

D*9

S*l SINGLET

0.

78-8

TZ OUTER SHELLS

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUNBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 78.OOOOOD RD.DF ELECTRONS= 78 VECTOR COUPLIWG

Km=

KDDP

TOTAL ENERGY S BASIS,ORBITALS ORB.ENElY



1s 79.391027 1s 53.433829 38.458225 36.078594 24.737135 20.251323

D.WD70546737 POTENTIAL ENERGY -34662.03036481

AND EXPECTATION

t

ii

-2636.&30

-444.0::707

0.019411

0.081763

D.DOO5D4 77.448899

12023.491068

0.007837 18.237368

1344.679225

0.903803

0.016224 0.553227 0.335722

0.113998 -0.151708 0.138959

-1.565219

-0.014811

-0.061844 0.026167

0.009308

-0.002163

-0.003694

10.0292%

6.572291

0.001374 -0.DOO366

4.456243 2.980799 1.794212 1 .D92752

-0.000070 D.DOOO33 -D.O00012

0.002257 -0.DDO553 0.000277 -0.oooo99 0.000046 -0.DODO16

ORB.ENERGY


51 .I29106 35.554404 30.933632

19.796090 12.137915 9.465826 6.750598

4.699178 3.068235

D BASIS,DRBITALS ORB.ENERGY CR>


19.627267 12.978266 8.713383 5.525729 3.327695

1.885481

0.000193

ARD EXPECTATION -426.0:!126

0.196863

0.005797

0.044806

18.242371 448.350934 16716.024820

7.012739

-0.005371 -0.266131

-1.521192 2.349878 0.352980

-1.550340 -0.071803 0.023025 -0.003623 0.001747 -0 JO0564 0.000252 -0.ODOO91

-l$k p9;;;

0.015700 0.525840 0.107144 -1.187095

-0.012218 -0.247779 -8. ll~tl~

0.004898

-01582753 -0.605261 -y303;;;

-D.D04D88

0.001543 -0.DOD816

-0: 001724

0.000218 AND EXPECTATION 30 -81.537854 0.172326 0.034684 6.927057 59.003745

-0.832557 -0.062746 0.012136 -0.003152 0.001415 -0.000427

-105.6~~740 0.206280 0.048496 7.072573 305.671115

25:395220 850.366094

-0.100863

-0.154920

KINETIC ENERGY 17331.0064W16

102.191239 3642.121388

-0.878539 -0.029630 -0.006901

644.798014

O.OW70546737

VIRIAL THEOREM -2.ODOOOlDl

-23.3::572 0.454672 i 23m~ 761403881 0.000339 0.135820

0.772332 -1.193930 -0.513962 1.409623 -0.483405 -0.787960 -p2;02;;

-3.6::724 1.067050 1.277420 1.229149 13.750356

-0.2&42

-0.000170 0.057094

-0. WOO36 -0.012273 -0.071272

0.314287 -0.489656 -0.264623

0.675064 -0.279651 -0.451728 0.669573

0.518929 -O:W12OD O.ODO467 -0.000170

0.026069 -0.000767

O.Wl491

3.916712 17.778639 0.317630 0.722383

0.109648 0.057146 -0.147417 0.059578 0.108516 -0.195520 -0.078892 0.263699 0.559973

0.366452

VALUES -97.1&51

0.069188

KDM=

VALUES

12.967235

P BASIS.ORBITALS

3D 30 4D 40 50 5D 50

5 27 9

COEFFICIENTS

-17331.02396465

2P 2P 3P 3P 4P 4P 5P 5P 5P

1

sp

-1.00000000000

KDDO= -0.02222222222 KSDP= 0.06666666667

2s 2s 35 35 4s 4s 55 55 6s 6s 6s

D 1: 5

VALUES

-12.9;785 0.469949 0.254746 2.798731

13.691873 132.763275 0.072273 0.457564 -0.461706 -0.679679 -0.035002 0.004062 -0.001428

-2.3:!124 1.164684 1.535126 1 .llB499 4.261988 127.010073 0.005150 0.095021 0.052605 -0.352717 0.293694 0.319723 -0.399625 -0.626714

-0.177459 F BASIS,ORBITALS

-0.4:iB62

ORB.ENERGY



:fE: O:Bl4696 1.491636 11.140437 -0.020506 -0.137010 0.171428 0.208270 -0.410643 -0.560404 -0.242400

308

4F 4F 4F

AND EXPECTATION

-3.sti615 8%:: 2:442076 7.385493 28.169049

18.241783

-0.157188

10.389508

-0.598820 -0.3BOD41

5.778725

Atomic

Data and Nuclear

VALUES

Data Tables.

Vol. 26. Nos. 3/4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE PLATINUN

0*8

S*2 TRIPLET

F. DOUBLE

78-9

ZETA

SYWETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 78.000000 NO.OF ELECTRONS= 78 VECTOR COUPLING COEFFICIENTS KDDO= -O.O5OOOOOOOOO KOOZ= -0.00663265306 TOTAL ENERGY -17330.40475808 S BASIS.ORBITALS ORB.ENERGY

1S 1s 25 25 3S 3S 45 45 55 55 65 65

79.280437 52.525911 37.631294 34.445496 23.050225 20.055021 12.973967 9.847337 6.262284 4.152153 2.507790 1.403722

P BASIS,ORBITALS ORB-ENERGY
4**2>

2P 2P 3P 3P 4P 4P 5P 5P

50.681691 35.497608 31.456508 19.667356 11.936456 8.948034 5.835997 3.652483

0 BASIS,ORBITALS ORB.ENERGY

30 30 40 40 50 50

30.839689 19.478924 12.624219 8.382960 4.851310 2.587663

POTENTIAL ENERGY -34660.83533862

AND EXPECTATION

KDO4=

1; 6 0

0.00229591837

KINETIC ENERGY 17330.43058054

VIRIAL THEOREM -1.99999851

VALUES

-2636.2;;050 0.019411 0.000504 77.448706 12023.406205

-444.1;:997 0.081762 0.007836 18.237774 1344.749651

3s -105.713175 0.206276 0.048495 7.072795 305.671014

-23.4::727 0.454782 0.232838 3.079814 76.367332

-3.7:;341 1.063177 1.266301 1.232890 13.833996

-0.2%03 3.453283 13.672833 0.361104 1.022142

0.912433 0.104442 -0.110514 0.098908 -0.021024 0.015631 -0.002302 0.001276 -0.000291 0.000134 -0.000037 0.000013

0.019231 0.562149 -0.385506 -0.869895 -0.055187 0.032664 -0.003012 0.001627 -0.000350 0.000153 -0.000042 0.000014

-0.004202 -0.275220 -0.902175 1.788423 0.288556 -1.545271 -0.058271 0.015332 -0.002071 0.000918 -0.000228 0.000077

0.001068 0.137989 0.527863 -0.990716 -0.606064 1.562364 -0.560804 -0.737504 -0.015806 0.001958 -0.000536 0.000170

-0.000405 0.059186 0.201404 -0.393287 -0.357293 0.801696 -0.359109 -0.376260 0.787352 0.401355 0.003046 0.000182

-0.000392 -0.014517 -0iO67660 0.119557 0.076766 -0.8193277 O.OB1680 0.122298 -0 -298708 0.010281 0.577333 0.547992

AND EXPECTATION VALUES 2P -426.127325 -97.233!724 0.069186 0.196857 0.005797 0.044804 7.012964 18.242647 102.194220 448.360448 3641.815678 16716.117895

4P -19.742834 0.459928 0.239897 2.987460 25.373150 849.435185

-2.4:!434 1.159801 1.519009 1.122126 4.289967 128.037601

-0.013232 -0.246717 -0.107518 0.837404 -0.712724 -0.501892 -0.012430 0.001218

0.007006 0.091821 0.052741 -0.356849 0.397814 0.194241 -0.745450 -0.422719

-0.107781 -0.870542 -0.030951 -0.006483 0.003179 -0.002145 0.000560 -0.000196 AND EXPECTATION

0.016276 0.527168 0.092179 -1.181932 -0.064880 0.025037 -0.004371 0.001374

-Bl.6:!250 0.172314 0.034681 6.927577 59.010863 644.842444

VALUES 40 -13.001321 0.470118 0.254890 2.797264 13.678702 132.655802

-0.6:!740 1.548828 2.796728 0.836098 1.558984 11.689627

-0.165876 -0.828093 -0.054181 0.009765 -0.001826 0.000599

0.079108 0.451007 -0.537256 -0.619824 -0.017202 0.001706

-0.021879 -0.141955 0.220366 0.150203 -0.631421 -0.528792

F BASIS,ORBITALS

309

ORB.ENERGY

4**2>

4F 4F

14.434457 7.272820

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-3.9::682 0.492841 0.287116 2.449987 7.378654 27.745221 -0.423498 -0.688193

Data Tables.

Vol. 26. Nos. 3/4, May/July

198

A. D. MCLEAN

and R. S. McLJMN

Rootham-Hartme-Fock

Atomic Wave Fbctions,

Z = U-92

TABLES. Basis-Set Expansions See page 207 for FJxphnations of Tables

TABLE 78-10 PLATIRUM O*B S*2 TRIPLET F. TZ OUTER SHELLS RUCLEARCHARBE = 7B.OOOOOO RO.OF ELECTRONS- 78 VECTDR CDUPLIRG COEFFICIERTS KDW= -0.05000006000 KDD2= -0.DO663265306 TOTAL ENERGY -17330.92121102 5 BASIS,ORBITMS

2S 3s 3s 4s 4s 5f 5s 65 65 6S

34.470202 23.850392 20.191681 13.024782 9.970044 6.487116 4.399%0 2.866576 1.804235 1.152962

; d

D : 8

: iI

KDD4= D.00229591837

POTENTIAL ENERBY -34661.816507%

VIRIAL THEOREH -2.00000150

KIRETIC ENERGY 17330.89529694

AND EXPECTATION VALUES

ORB.ENERGY -263$B: 12023.382495 1s 79.292180 1S 62.056749 2s 3B.708287

SYMETRY SPECIES NUMBEROF BASIS FUNCTIONS= 1: NUMBEROF CLOSED SHELLS 1 ; OPEN SHELL OCCUPATION

pill;; -0:090995 0.077735 -0.018236 0.012559 -EEf -0:000372 0.000197 -0.WOO76 0.000042 -0.000015

-*.1:z993 xz: 18:237406 1344.711761 0.020710 0.%5976 -0.3D9399 z*zy;; Oh23028 -D.W2515 D.Wl477 -0.DOD363 o.DOO180 -0.oooo59 O.OWO38 -0.000014

-106.7:;757 0.206277 Ez 3051677228 -0.006176 1; mm lhB3068 0.327172 -1.560163

D.000289 -0.000104

-23.4:238 0.464643 0.232693 3.080940 76.421509

-3.7:&47 1.060750 1.260441 1.236246 13.926416

0.001376 0.139323 0.335086 -0.783957 -f .;;j;;;

O.ODO168 0.059129 0.135103 -0.323062

-0: 508288 -0.775780 -y2;02;; -OhoD9% o.DOO471 -0.000164

'00%~ -01304677 -0.43534B 0.706144 0.486289 0.015648 -xE.

8%:x: -0: 259161 -8-E 0:635467 0.248032

P BASIS,ORBITALS AND EXPECTATIDN VALUES FENERG'

4**2>

wR**3> 2P 2P 3P 3P 4P 4P 5P 5P 5P

51.346538 35.786169 31.783394 19.727778 11.947481 9.182729 6.547295 4.540963 3.024292

0.005797 18.242384 418.350667 16715.940740 -0.0962% -0.873034 -0.04OB34 -0.006617 0.004378 -0.003652 0.001476 -0.000813 0.000231

0.044805 7.012778 102.192560 3642.238718 0.015362 0.517834 0.107479 -1.181884 -0.080794 O.D40162 -0.010827 0.005144 -0.001339

850.505486 -0.0131% -0.241213 -0.114949 0.835026 -0.673141 -0.524645 -Ez -o:DO1375

D BASIS,DRBITALS ARD EXPECTATIOW VALUES DR8.ENERBY
;.mn .

-81.6;!819 0.172326 0.034684 6.927037 59.002980 644.766273 -0.156827 -0.B309Bl -0.061916 0.011561 -Il+Et -Oh9461

-1:.$h:

0:254696 2.798791 13.691981 132.754002

0 A39273 1.576444 11.873314

0.073078 0.457307 -0.467341 -0.684061 -0.036325 0.006341 -0.001631

-0.021322 -0.141747 0.176729 0.214787 -0.424377 -0.558892 -0.214191

310

-2.5ii679 1.156936 1.512458 1.125712 4.319989 128.966700 0.005825 0.092586 0.051785 -0.351873 !Ez -0:472296 -0.589118 -0.139047 F BASIS.ORBITALS AND EXPECTATIOR VALUES 4F ORB.ENERGY CR> -tr9~E 4**2> 0: 299508 2.442454 *l/R*'2> 7.387146 d/R**3> 28.176427 4F 18.259088 4F 10.409094 4F 5.797236

Atomic

Data and Nuclear

-0.156353 -0.596911 -0.382449

Data Tabla.

Vol. 26. Nos. 3/4. May/July

lW1

A. D. MCLEAN

and

Roothaan-Hartree-Fock

R. S. MCLEAN

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE GOLD+

SINGLET

S. DOUBLE

79-l

ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 79.000000 NO.OF ELECTRONS= 78 TOTAL ENERGY -17864.65282683 S BASIS,ORBITALS ORB.ENERGY



1s 80.250150 IS 52.189811 2s 2s 35 35 45 45 5s 5s

38.874860 34.144217 24.687569 20.132116 13.02W16 9.972726 6.471583 4.221632

P BASIS,ORBITALS ORB.ENERGY CR>

4**2>


50.788762 35.886721 32.685650

19.922482 11.992350 8.947582 5.987066 3.722975

D BASIS,ORBITALS ORB.ENERGY CR>

AND EXPECTATION -2707.0:;024

0.019164 o.ow491 78.448026

12335.320429

-457.4:;430 0.080673 0.007629

18.484925 1381.316027

0.916094 0.102167

0.022000 0.573766 -0.504178

-0.084584 0.072207 -0.016228

-0.771911 -0.030641

0.012052

0.009721 -0.002002 0.001145 -0.000225 0.000075

-0.001377 O.WO8D5 -0.WOl53 0.000045

AND EXPECTATION VALUES 2P -lW.B;;057 -439.137842 0.068251 0.193935 0.005640 0.043482

18.490679 460.579346 17400.441231

7.119192 105.275706 3803.781592

-0.116764 -0.861355 -0.030505 -0.007083 0.003387 -0.002343 0.000641 -0.000214 AND EXPECTATION

0.019630 0.524538 0.086794 -1.178622 -0.062151 0.024833 -0.004609 0.001377

674.917055

140.691746

31.292678

-0.164614

0.078980

19.802810

-0.828892

12.848780 8.593079 4.995035 2.624540

-0.054522 O.OlW53 -0.DO1813 O.ODO563



-109.4~~098 0.203304 0.047106 7.178163 314 .a24785

-0.w5911 -0.280638 -0.476172

1.379058 0.127018

-1.395936 -0.054409 0.015000 -0.001668 0.000547

-20.7::534 0.451558 0.231203 3.044410 26.339297 894.931604 -0.016694 -0.242673 -0.104215 0.835801

-0.772382 -0.445829 -0.008791 0.000225

VALUES -13.8%18 0.460004 0.243879 2.858153 14.261647



KINETIC ENERGY 17864.68203824

VIRIAL

THEOREM

-1.99999836

VALUES

-84.9E779 0.169619 0.033596 7.035762 60.850416



30 3D 40 4D 5D 5D

POTENTIAL ENERGY -35729.33486507

1: 5 0

0.455051 -0.536848 -0.620638 -0.016422 O.Wl820

-24.5:;746 0.447020 0.224928 3.135420

79.178331 0.001323 0.142333 0.267701 -0.735165 -0.369744 1.324252 -0.590755 -0.705956 -0.013390 0.000471

-4.oE93 1.042835 1.219108 1.258889 14.466495 0.000026 0.060710 0.104025 -0.299281

-0.213565 0.655958 -0.360459 -0.384944

0.786916 0.418576

-2.7:!416 1.134741

1.455120 1.148801 4.504769 136.667584 0.008694 0.090253 0.051463 -0.357863 0.429590 0.170684

-0.749511 -0.424296 F BASIS,ORBITALS

-0.72977 1.522255 2.709776

ORB.ENERGY

0.853159 1.624480 12.389896



-0.021754 -0.143460 0.222113 0.150471



4F 4F

14.791138 7.528947

AND EXPECTATION

VALUES

-4.5::249 0.477820 0.269320 2.520573 7.790365 30.002488 -0.420407 -0.688152

-0.630420 -0.536122

311

Atomic

Data and Nuclear

Data Tables.

Vol. 26. NC+. 3/4, May/July

1881

A. D. MCLEAN

ami R. S. MCLEAN

Rodham-Hartrcc-Fock

Atomic Wave F+mctions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 79-2 @LO+ SINSLET S. TZ OUTER SHELLS. NUCLEARCHARGE= 79.OOOOOO NO.OF ELECTRONS=78 TOTAL ENERGY -17865.15543826

POTEWTIAL ENERGY -35730.27429037

SYMIETRY SPECIES NUMBEROF BASIS FUNCTIONS= 1: NUMBEROF CLOSED SHELLS = 5 OPEN SHELL OCCUPATION = 0 KINETIC ENERGY 17865.11885212

D ; i

: 0

3F ii

VIRIAL THEOREM -2.OOOW205

S 8ASIS.ORBITALS AND EXPECTATION VALUES ORB.ENERSY -2707.1::516 0.019164 0.000491 78.448009 12335.401712 IS 80.312962 IS 51.618454 25 39.874363 2s 34.552837 35 26.583241 35 20.261176 45 12.758658 4s 10.139881 5s 7.454393 5s 5.501006 5s 3.831729

0.912117 0.109530 -0.092822 0.078550 -0.016508 0.007909 -EE -poem -0:000121

18.484560 1381.284411

0.007138 'pooo~~~ -0ktO398 o.OW194 -0.000046

P BASIS,ORBITALS AND EXPECTATION VALUES 2P 3P ORB.ENERGY -439.178780 -100.894692 CR> 0.068253 0.193938 4**2> 0.005641 0.043482 18.490412 7.119084 17401.027108 3804.395366 2P 2P 3P 3P 4P 4P 5P 5P 5P

52.253299 36.398818 32.431374 20.055378 12.051734 9.442940 7.156813 5.074756 3.360849

-0.091779 -0.873615 -0.044961 -0.006731 0.005396 -0.005020 0.002130 -0.W1038 0.000256

0.015011 0.514641 0.115070 -1.183299 -0.092641 0.053808 -0.015459 0.006341 -0.001393

0 BASIS,ORBITALS AND EXPECTATION VALUES 4D ORB.ENERGY -84.9:952 -13.929229

-109.5::831 0.203304 0.047105 7.178123 314.827875

-2$3;: 0:224799 3.136489 79.227630

-4.0:355 1.040863 1.214677 1.261832 14.549928

-0.007517 -0.282193 -0.388818 I. 262603 0.174485 -1.402200 -0.076091 0.034499 -0.007655 o.w3510 -0.wo717

O.WlO47 0.145265 0.178827 -0.618608 - y . ;;;m;; . -0.568277 -0.692321 -0.029402 0.002129 -0.000918

o.ooo494 0.061012 0.077353 -0.263162 -0.166710 0.581261 -0.298277 -0.459083 0.380564 0.640228 0.216099

-2$73& 0:231055 3.045632 26.361269 895.925148

-2.8:!446 1.132101 1.448941 1.152115 4.532432 137.503946

-0.013160 -0.240427 -0.118844 0.838238 -0.688111 -0.498204 -0.039382 0.005404 -0.001644

0.005668 0.093256 0.052971 -0.354548 0.345949 0.286104 -0.336518 -0.640389 -0.236418 F 8ASISJlRBITALS

0.169628 0.033599 7.035300 60.843333 674.842969

~%% 2:859564 14.274307 140.785947

-0.7::425 1.525281 2.745336 0.855905 1.640414 12.564463

31.565584 19.932095

-0.155724 -0.831858

0.073137 0.460867

-0.021363 -;. ;;;m:

40 ID 13.191953 8.910043 5D 5.686947 SD 3.479499 50 2.067979

-0.062416 0.012415 -ytm;

:;*gg -p333;

-o:ooo495

-o:w1180

30 30

0: 215424 -0.424142 -0.541366 -0.239450

312

ORB.ENERGY eR>

AND E:;ECTATXON VALUES



-4.600924 0.483562 0.280121 2.513257 7.797847 30.433623

4F 18.634892 4F 10.667510 4F 6.004527

-0.155852 -0.600398 -0.375234

4**2>

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Nos. 3/4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-a

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 60LO+

D*9

S*l TRIPLET

79-3

D. OOUBLE ZETA

SWMETRV SPECIES NUHBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 79.000000 NO.OF ELECTRONS= 78 VECTOR KSSO= MlOO= KSOZ=

COUPLING COEFFICIENTS -1.oOOOOoDOOOO -0.02222222222 KDoP= -0.02222222222

TOTAL ENERGY -17864.45024543 S BASIS.ORBITALS

0.00070546737

POTENTIAL ENERGY -35728.89266743

AND EXPECTATION

KOD4=

0.00070546737

KINETIC ENERGY 17864.44242200

VIRIAL THEOREM -2.00000044

VALUES 3s

ORB.ENERGY

4**2>

1s 80.263451 IS 52.180203 2s 25 35 3s 4s 4s 5s 5s 6s 6s

39.025306 34.286907 24.777732

20.213039 13.022883 10.027571 6.582882 4.428276 2.767106

1.677954

P BASIS,ORBITALS ORB.ENERGV





2P 2P 3P 3P 4P 4P 5P 5P

0.019164 0.000491 78.447998 12335.330275

32.756858

-0.027473

-;. y;m; . -;.;;w;~~

ORB.ENERGY





0.022008

-0.006110

0.573900

-0.280340 -0.481092

-0.468756 -0.806588 -0.032217 0.012687 -0.001566 0.000969 -0.000225 0.000096 -0 .oooo29

0.000010

0.193933 0.043481

7.119275 105.278012 3803.902430

-0hO230 AN0 EXPECTATION -85.1:!273

0.169619 0.033596

7.035731

1.377168 0.161621 -1.420995 -0.059371 0.018084 -0.002608 0.001143 -0.000302

0.000110

0.020930 0.525443 0.083337 -1.177818 -0.061814 0.024863 -0.004785 0.001440

-20.9:;407 0.451552 0.231196 3.044457 26.340083 894.966990 -0.017632 -0.242482 -0.102551 0.835008 -0.780120 -0.438509 -0.008396 0.000270

VALUES -14.0~:054 0.460248 0.244193 2.857024

14.251991

60.849633 674.892388

140.570828 0.079206

-0.022814

-0.828071

0.454920

12.866882

-0.054466 0.010026 -0.001871 0.000615

-0.147937 0.226091 0.162614 -0.630812 -0.529487

5.065005 2.741002

0.001356 0.142324 0.266544 -0.729477

-0.391308 1.337100 -0.572108 -0.718359 -0.016538 0.001565 -0.OOO487 0.000174

0.000100 0.060973 0.105544 -0.300366 -0.221666 0.662244 -0.346025 -0.405067 0.737483 6.463287 0.009870 -0.001073

-0.5~~193 3.035455 10.393847 0.408661

1.383493 -0.000432

-0.017339 -0.040125 0.099647 0.057428

-0.189791 0.092697 0.146170 -0.317042 -0.640681

0.561149 0.550477

-0.534005

-0.622914 -0.017635 0.001282

-2.9:;544 1.126933 1.433173 1.156579 4.568770 138.825878 0.009170

0.090815 0.051152 -0.360220 0.436225

0.169742 -0.749585 -0.423015

-0.9%32 1.476741 2.534007 0.877090 1.719065 13.266142

-0.165427

8.603169

79.195165

5s -4.230085 1.037314 1.205187 1.265733 14.643320

F BASIS,ORBITALS

19.796911

31.261486

-24.7%02 0.446988 0.224896 3.135723

VALUES

-101 .oz990

18.490683 460.578280 17400.207856

0.203301 0.047104 7.178308

314.838927

AND EXPECTATION -439.3:;037 0.068251 0.005640

-109.643587

18.484961 1381.322262

0.000018

19.915791 11.976470 8.918222 6.002798 3.777981

0.007629

-0.086484 0.073781 -0.016740 0.010137 -0.002259 0.001386 -0.000342 0.000160 -0.OOOO48

-0.121090 -0.859633

50.577881

-457.5;65384 0.080673

0.915200 0.103472

35.791967

0 BASIS,ORBITALS

30 30 40 40 50 50

-2707.2::170

1: 5 1

313

ORB.ENERGY



4F 4F

14.791950

Atomic

7.530071

Data and Nuclear

AND EXPECTATION

VALUES

-4.7:;207 0.477778 0.269266 2.520729

7.791152 30.006223 -0.420337 -0.688187

Data Tables.

Vol. 26. Nos. 314. MaytJuty

1961

A. D. MCLEAN

and R. S. MCLEAN

Roothan-Hmtree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TABLE BOLD+

D*9

S*l TRIPLET

0.

79-4

TZ OUTER SHELLS

SYMETRY SPECIES NIJMER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 79.OOOOOO NO.OF ELECTROWS= 78 VECTOR COUPLING COEFFICIENTS KSSO= -1 q-00 KDDO= -0.02222222222 KDD2= KSD2= -0.02222222222 TOTAL ENERGY

POTENTIAL

-17864.94428412 S BASIS,ORBITALS



ENERGY

-35729 .B8963062

-2707.284089

0.019164 0.000491 78.447986 12335.346250

VALUES 2s -45y66;;

. 0.007629 18.484604

1381.281114

1s 80.275171 IS 52.256666 25 38.915356 2s 34.428337 3s 24.588256 35 20.328808 4s 13.209385 4s 10.187688

-0.002719 0.001724

-O:W2346 0.001479

55 65 6s 6s

-0.ooo509 O.ooo298 -0.000132 0.000073 -0.000027

-Kit%: -pOO9~

4.645843 6.766133 3.258111 2.123300 1.451335

P BASIS,ORBITALS ORB.ENERGY CR>



2P 3P 3P 4P 4P

5P 5P 5P

0.021996

0.104383

0.572649

-0.092418

-0.455992 -0.816129

0.079785 -0.018647 0.012003

-8%;::

-0:000020

AND EXPECTATION VALUES 2P 3P -439.359731 -101.075186 0.068253 0.005641 iE%: . 18.490413 7.119217 17400.042373

-0.015544

0:092576

-0.009198 0.007429

AND EXPECTATION

d/R>
7.035250 60.844084 674.916636

3.628693

2.192122

0.169630 0.033599

-0.149656 -0.835030 -0.066135 0.013231 -:-Ex -0:000646

-109.7&47 0.203301 0.047104

7.178265 314.831725 -0.005879 -0.280156 -0.523694 1.415315 0.210508 -1.461662 -0.065130 0.020114 -0.003449 O.Wl834 -0.ow719 0.000384 -0.OW13B

-2l.O:!87B 0.451409 0.231052

-0.110963 0.841652 -0.612513 -0.564945 -p404;;; -0: 001542

o.ow3Q4

-B5.1::964

31.785568

-1.181361

-0.006854 0.002654 -0.001232

ORB.ENERBY eR>

20.008091 13.318999 9.009581 5.821097

ENERGY

VIRIAL

17864.94534650

-0.017332 -0.246203

31.985529 20.074009 12.203126

4**2>

KINETIC

3B04.756272

105.281285

x*:::::;

3.403746

i

1

d

: : 9

ii

0.00070546737

3.045652 26.361730 895.948051

460.568614

-0.120478 -0.869988

D BASIS.ORBITALS

30 30 40 ID 50 50 50

0.914405

50.693104 35.619471

9.691411 7.360126 5.166429

KDD4=

D 1: 5

THEOREM

-1.99999994

AND EXPECTATION

1s ORB.ENERGY

0.00070546737

of Tables

VALUES 40 -'d*KE 0:244038 2.858416 14.264188 140.666366 0.059637 0.463372 :;-gg; -0:039654

0.004916 -0.001677

-24.4:638 0.446863 0.224769 3.136753 79.246816

-4.2::849 1.035319 1.200514 1.268663 14.726170

0.001169 0.142411 0.288274 -0.748871 -0.448246 1.390745

0.000342 0.060566 0.122292

-0.506020 -0.778927 -0.022364

o.w3171 -0.001231 0.000571 -0.000187

-0.318066

-0.241334 0.681082 -0.292198 -0.465826 0.667289 0.526442 0.027192 -0.w2211 0.000468

314

-0.OWlB7 -0.017751 -0.033393 0.096739

0.071011 -yo;2o~f 0:153445 -0.269895

-0.119523 0.320698 0.578792 0.252331

1.159759 4.595499 139.622457

8%::~:

0: 050230 -0.358668 0.304140 0.332072 -0.292560 -0.683503 -0.234577

ORB.ENERGY
x~~: 13:460198

0.173819 0.236357 -0.400842 -0.561105 -0.233653

xi: .

i.124487 1.427621

-0.9::736 1.477407 2.553342

-0.021149

10.401558

-2.9::326

F BASIS,ORBITALS

-0.148138

6s -0.531165 3.034413

4F 4F 4F

AND E:;ECTATION

4**2>

-4.780004 0.483389 0.279829



7.799949 30.444751

18.697098 10.714513 6.036929

Atomic

Data end Nuclear

VALUES

2.513695

-0.153235 -0.597571 -0.380277

Data Tables.

Vol. 26, Nos. 3/4, May/July

198

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions.

Z = 55-92

TABLES. Basis-Set Expansions See page

207 for

TABLE GOLD S*l

DOUBLET

S. DOUBLE

ZETA

Explanations

of Tables

79-5 SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 79.000000 NO.OF ELECTRONS= 79

1: 5 1

VECTOR COUPLING COEFFICIENTS KSSO= -1.00000000000 TOTAL ENERGY -17864.86579788 S BASIS,ORBITALS ORB.ENERGY CR>

4**2>

is 1s 2s 2s 3s 35 45 45 5s 5s 6s 6s

80.288826 53.175206 38.341367 35.121549 23.961490 20.389333 13.258438 10.132154 6.484815 4.291229 2.457881 1.330143

P BASIS,ORBITALS ORB.ENERGY CR>

4**2>

WR**3> 2P 2P 3P 3P 4P 4P 5P 5P

50.787644 35.786244 32.055772 19.953718 12.094140 9.099240 5.968049 3.694146

D BASIS,ORBITALS ORB.ENERGY

4**2>


31.179368 19.763097 12.764970 8.526337 4.935266 2.555309

POTENTIAL ENERGY -35729.73627586

AND EXPECTATION -2706.7:;472 0.019164 0.000491 78.448022 12335.348672

KINETIC ENERGY 17864.87047798

VIRIAL THEOREM -1.99999974

VALUES

-457.1::954 0.080673 0.007629 18.484944 1381.296836

-109.1~~371 0.203303 0.047105 7.178234 314.826610

-24.2iiD78 0.447001 0.224910 3.135567 79.186644

-3.7:;582 1.042200 1.217970 1.259942 14.495504

-0.2!;457 3.707618 15.880548 0.335479 0.830834

0.018946 0.563507 -0.314796 -0.940045 -0.051066 0.026788 -0.002825 o.ool548

-0.004616 -0.275263 -0.929805 1.810136 0.279477 -1.526819 -0.061290 0.016368 -0.002046 0.000846 -0.000182 0.000062

0.000867 0.139248 0.522079 -0.979717 -0.549074 1.497190 -0.518037 -0.775589 -0.017670 0.001918 -0.000487 0.000160

-0.000349 0.059782 0.203323 -0.394355 -0.313793 0.755489 -0.324812 -0.420588 0.769815 0.427960 0.007565 -0.000703

-0.000588 -0.012398 -0.066636 D.Ll2650 0. t.@2023 -0.1152927 O.o56507 0.1125050 -0.262522 0.010798 0.535399 0.599705

-2.5E419 1.135112 1.456697 1.148796 4.506047 136.715565

0.912795 0.104243 -0.111779 0,100045 -0.018330 0.012776 -0.002190 0.001230 -0.000266 O.DOD114 -0.000028 0.000010

-zE:: -D:DOOO31 0.000011

AND EXPECTATION

VALUES

-438.8:;033 0.068251 0.005640 18.490670 460.579492 17400.518010

-100.5:;994 0.193934 0.043481 7.119239 105.276192 3803.658675

-20.5:!075 0.451555 0.231199 3.044394 26.338153 894.796186

-0.117284 -0.866201 -0.024703 -0.007014 0.003403 -0.002313 0.000589 -0.DOO2DO

0.018740 0.530286 0.085839 -1.181615 -0.064205 0.025160 -0.004266 0.001303

-0.015092 -0.248110 -0.105353 0.841673 -0.729542 -0.487092 -0.011612 0.000856

-84.643!673 0.169618 0.033595 7.035793 60.849849 674.869187

VALUES 4D -13.598882 0.460020 0.243895 2.858004 14.260389 140.687527

50 -0.504270 1.536789 2.773236 0.847620 1.606836 12.239282

-0.168015 -0.826886 -0.052855 0.009853 -0.001755 0.000537

0.081121 0.452803 -0.554191 -0.604880 -0.014331 0.001465

-0.022124 -0.142278 0.229144 0.138241 -0.643900 -0.525084

AND EXPECTATION

0.008016 0 .D92516 0.052657 -0.361570 0.410620 0.189362 -0.757985 -0.415443 F BASIS,ORBITALS

315

ORB.ENERGY



4F 4F

14.789462 7.528287

Atomic

Data and Nuclear

AND EXPECTATION 4F -4.238482 0.477823 0.269327 2.520565 7.790267 30.001421

VALUES

-0.420533 -0.688032

Data Tables. Vol. 26. Nos. 314, May/July

1981

Root&man-Hartme-Fock

A. D. MCLEAN and R. S. MCLEAN

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions Seepage207for Explanationsof Tables

TABLE BOLD

S*l DOUBLET S. TZ OUTER SHELLS

79-6 SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSE0 SHELLS = OPEN SHELL OCCUPATION -

BUCLEAR CHARGE - 79.OOOOOO RO.OF ELECTRONS79

1% 5

1

VECTOR COUPLMB COEFFICIENTS KSSO= -1.00000000000 TOTAL ENERGY -17865.37276678

S BASIS,ORBITALS

POTENTIAL

ENERGY

-35730.74779867

AR0 EXPECTATIOW

KINETIC

ENERGY

VIRIAL

17865.37503189

THEOREM

-1.99999987

VALUES 3s

ORE.ENERGY



1s 80.303064 1s 53.138396 25 25 3s 3s IS 4s 5s 65 65 65

0:000491 7B.448007 12335.366778

0.007629 lB.484585

1381.254911

0.911BB4 0.105599

0.019215

38.362765 35.246676

-0.120245 0.108423

24.253019

-0.018765 0.012859 -8*Eit

-EEi

-oh0377 0.000194 -0.DOOO69 o.DDOO34

-GE: -O:ODOO76 0.000037

-0.OODO13

-0.DODO14

20.437309 13.393785 10.263607 4.532054 6.701311 2.980415

1.798468 1.110919

ORBsENERGY

AND EXPECTATIOR -438.9::475 0.068253 0.005641 18.490401 460.569287

17400.258859

50.983174 35.732272 31.435173

-0.114576 -0.873408 -0.018984

20.099218

-0 JO8279

12.363708 9.736328 7.013748

4.918163 3.213374

D BASIS.ORBITALS

31.769419

19.997366 13.295784 8.977345 5.714876 3.459229

1.961876

0.193937 7.119140 105.277)(w)

3804.285414

-p&J96~ . AND EXPECTATION

7.035282 60.844571 674.923780 -0.150222 -0.835058 -0.065125 0.012656 -po~oo;; -D&O436

0.203303 0.047105 7.178180 314.822470 -0.004770 -0.275260 -0.969524 1.845043 0.287115

-1.526300 -00.y;m;: -0:002562 0.001221 -0.000381

O.DWlBl -0.OODD66

-20.5::391 0.451414

0.043482

-2E:

-B4.7::340

-109.255719

-24.3::480 0.446876 0.224782 3.136616 79.238525 0.000645

0.139845 0.528953 -0.981842 -0.537216

1.476747 -0.464509 -0.821530 -0.023190 0.003261 -0.001088 0.000464 -0.000162

-3G219

1.040064 1.212929 1.263052 14.583622

-0.2&18 3.699782 15.874119 0.337388 0.842889

O.OOW52 0.059301 0.221543 -0.412895 -8. ;i;m;:

-0.ow159 -0.013294 -0.055690 O.lDOO95

-0:270711 -zK:: 0:504215 0.021BO2 -0.001874 0.000679

0.062836

-0.163932 0.058221 0.124585 -0.218264 -0.069742 0.313501 0.553190 0.310599

VALUES

-100.6::212

0.005971

%-ENER6Y 0.169629 cR**2> 0.033599 3D 3D 4D ID SD 50 50

-457.1%25 0.080675

0.563578 -0.285849 -0.967639 -0.052627 0.026586

P BASISJTRBITALS

2P 2P 3P 3P 4P 4P 5P 5P 5P

-27O~J&~

0.019631 0.530004 0.098603

-1.185071 yD9;;; -0:011233

0.004964 -0.001147

:z::z 26:360211 895.797892 -0.014842 -0.249501

-0.116156 0.849221 -0.563989 -0.621969 -0.042789 0.006481 -0.001693

VALUES

-l+kf~ 01243734 a 459545 14.274180

140.779701 0.069988 0.463499 -0.445158 -0.696116 -0.036037 0.0048Bl -0.DD1243

-2.5fi802 1.132548 1.451027 1.152144 4.534094 137.550163 0.006241 0.097106 0.052427 -0.359916 0.283851 0.344221 -0.377204 -0.638581 -0.193666 BASIS,ORBITALS AND EXPECTATION

F

VALUES

4F

-0.52793 1.643295 2.831620 0.849816 1.621587 12.406053 -0.020329 -8. ;;;m;

ORB.ENERGY eR>



18.662142

10.686796 6.015900

-4.323325 0.483523 0.280049

2.513343

7.798263 30.436168

-0.154709 -0.599397 -0.377260

0:222671 -0.418630 -0.558984

-0.237662

316

Atomic

Data and Nuclear

Data Tables,

Vol. 26, Nos. 3/4, May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE GOLD D*9 S*2

DOUBLET D. DOUBLE

79-7

ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 79.000000 NO.OF ELECTRONS= 79 VECTOR COUPLING COEFFICIENTS KDDO= -0.02222222222 KDD2= TOTAL ENERGY -17864.68828449 S BASIS,ORBITALS ORB.ENERGY



1s 1s 2s 2s 3s 35 45 4s 55 5s 65 65

80.302019 53.297740 38.242528 35.023465 24.460438 20.264532 12.953426 9.979743 6.412756 4.253771 2.559447 1.427206

P EASIS,ORBITALS ORB.ENERGY

CR**& 2P 2P 3P 3P 4P 4P 5P 5P

50.856772 35.805334 31.971542 19.958550 12.080266 9.073371 5.991799 3.754171

D BASIS,OREITALS ORB.ENERGY

3D 30 4D 4D 5D 50

31.249050 19.789894 12.839022 8.579951 5.018728 2.684468

0.00070546737

POTENTIAL ENERGY -35729.38465044

KDD4=

1: 6 0

0.00070546737

KINETIC ENERGY 17864.69636595

-2706.9&47 0.019164 0.000491 78.448019 12335.388444

VALUES 2s -457.310433 0.080673 0.007629 18.484981 1381.280633

3s -109.357567 0.203300 0.047104 7.178369 314.829027

0.911919 0.105097 -0.114304 0.102988 -0.016688 0.010614 -0.002131 0.001277 -0.000289 0.000130 -0.000035 0.000012

0.018078 0.563144 -0.343502 -0.910582 -0.042432 0.018432 -0.002006 0.001162 -0.000239 0.000099 -0.000026 0.000009

VIRIAL THEOREM -1.99999955

AND EXPECTATION

-24.4:;490

-3.9::826

-0.2:;939

0.446971 0.224879 3.135845 79.201812

1.036801 1.204042 1.266518 14.663751

3.385088 13.152883 0.368675 1.066866

-0.003864 -0.275690 -0.918393 1.801091 0.201088 -1.454456 -0.060045 0.018658 -0.002553 0.001100 -0.000270 0.000091

0.000582 0.139306 0.516073 -0.974598 -0.431391 1.376315 -0.592464 -0.698469 -0.015229 0.001710 -0.000484 0.000153

-0.000686 0.060546 0.194195 -0.385618 -0.257542 0.699491 -0.380430 -0.362919 0.798843 0.395293 0.002891 0.000157

-0.000352 -0.014690 -0.066745 0.118332 0.054354 -0.169841 0.085724 0.120134 -0.303716 0.017163 0.578018 0.547007

-439.0%804 0.068251 0.005640 18.490671 460.579757 17400.586085

VALUES 3P -100.719628 0.193932 0.043481 7.119315 105.278102 3803.715290

-20.6:!104 0.451552 0.231196 3.044432 26.338687 894.797837

-2.6:!822 1.127546 1.435299 1.156256 4.567027 138.758507

-0.115976 -0.867256 -0.025056 -0.006924 0.003380 -0.002317 0.000611 -0.000210

0.018270 0.530549 0.086932 -1.182391 -0.064561 0.025586 -0.004520 0.001389

-0.014631 -0.248749 -0.105929 0.842394 -0.736480 -0.480452 -0.011196 0.000855

0.007746 0.093783 0.052981 -0.364312 0.415553 0.190550 -0.756002 -0.416958

AND EXPECTATION

AND EXPECTATION VALUES 3D 4D -84.818856 -13.773411 0.169619 0.460254 0.033596 0.244198 7.035739 2 ii56955 60.849695 14.251369 674.891175 140.568892 -0.165866 -0.827982 -0.054065 0.009976 -0.001830 0.000597

0.079566 0.454445 -0.539622 -0.617941 -0.016764 0.001208

F BASIS,OREITALS -0.6::730 1.487143 2.577362 0.872702 1.704258 13.136428 -0.022693 -0.147404 0.228784 0.156034 -0.642405 -0.519852

317

ORB.ENERGY



4F 4F

14.792708 7.530409

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-4.4::687 0.477776 0.269262 2.520734 7.791194 30.006643 -0.420276 -0.688243

Data Tables,

Vol. 26. Nos. 3/4, May/July

199

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE GOLD 0*9

S*2 DOUBLET

0 TZ OUTER SHELLS

NUCLEAR CHARGE = 79.OOOOOO NO.OF ELECTRONS= 79 VECTOR COUPLING

KDOP- 0.00070546737

TOTAL ENERGY -17865.18545254

ORB.ENERGY

4*‘2>



Bf 4s i: 6s

t:

80.280523 52.095445 39.393234 34.471374 24.587046 20.420174 13.345068 10.260464 6.715661 4.578026 3.051577 1.889884 1.185588

P BASIS,ORBITALS ORB.ENERGY

2P 2P

52.433835 36.243960

3P 31.397428 3P 4P

20.166248 12.404783

4P

9.980462

5P 5P. 5P

7.320720 5.152830

3.361390

0 BASIS,ORBITALS

POTENTIAL ENERGY -35730.35909049

AND EXPECTATION -2706.9::990

0.019164 0.000491 70.447900

12335.348561

1; 6 0

sp0: 5 d 9

:,

0.022195 0.574922 -0.410433 -0.865638 -0.035864 0.015755 -0. DO1880 0.001129 -0.000276 0.000136 -0.WOO50 0 .OWO25 -0.wwo9

-8%::; -pOOO;~; -0: 000081 o.oOOD41 -0.000015 AND EXPECTATION -439.0:;232

0.068253 0.005641 18.490407 460.575152 17401.558640

0.193935 0.043481 7.119207 105.279972 3804.429713

-0:000901 0.000223 AND EXPECTATION

-84.8ii236 0.169629



30 31.802258 30 20.014369 4D 13.323753 40 9.012541 50 5.805604 50 3.598700 50 2.111676

KINETIC

ENERGY

VIRIAL

17865.17363795

THEOREM

-2.00000066

-109.4;:521

0.203300 0.047103 7.178317 314.842545 -0.006639 -0.280016 -0.462124 1.347615 0.256079 -1.497336 -0.067200 0.019407 -0.002998 0.001479 -0.000489 0.000240 -0. WOO85

-24.5::567 0.446848 0.224754 3.136885 79.253959

1.199174 1.269565 14.751398

65 -0.256404 3.387473 13.238578 0.369221 1.069569

0.001401 0.142637 0.249766 -0.705896 -0.490072 1.425943 -0.466575 -0.816311 -0.023569 0.003484 -0.001155 0.000497 -0.000170

0.000357 0.060872 0.104130 -0.297766 -0.263770 0.701057 -0.272994 -0.483004 0.689903 0.508320 0.019393 -0.001716 0.000395

-0.000244 -0.015422 -0.030104 0.080730 0.065632 -0.179901 0.066811 0.140824 -0.246839 -0.083776 0.355262 0.561624 0.264247

-3.9&39 1.034728

VALUES

-100.7;~490

-0.090611 -0.884072 -0.034981 -0.006631 0.005873 -cy&ma;

UDO4= 0.00070546737

VALUES

-457.3::422 0.080675 0.007629 18.484622 1381.280291

0.914074 0.105326 -0.085761 0.072164 -0.018364 0.011964

ORB.ENERGY



SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

COEFFICIENTS

KOOO= -0.02222222222

S BASIS,ORBITALS

79-8

0.013750 0.522960 0.120960 -1.190959 -0.104626 0.057801

-0.012941 o.w5310 -0.001161

-20.7:;097 0.451411 0.231055 3.045608 26.359841 895.762630

-2.6%023 1.125085 1.429785 1.159489 4.594342 139.575199

-0.011069 -0.247846 -0.126414 0.849839 -0.502774 -0.664265 -0.060593 0.008827 -0.002105

0.004680 0.097369 0.056609 -0.362309 0.248619 0.378998 -0.285682 -0.690800 -0.227118

VALUES

F BASIS,ORBITALS

%E 60 : 844284 674.919695

-13.8:!661 0.460089 0.244043 2.858379 14.264103 140.661961

-0.6:!589 1.489581 2.607726 0.875492 1.720515 13.315710

-0.149166 -0.835305 -0.066410 0.013258 -0.003591 0.001678 -0.OW502

0.069394 0.463473 -0.437731 -0.699137 -0.039648 0.004933 -0.001642

-0.020950 -00. y;

ORB.ENERGY



4F 4F 4F



2.513676

d/R**2>

7.799851

18.680211 10.702474

6.029816

0: 235047 -0.403669 -0.566833 -0.231083

318

AND EXPECTATION 4F -4.494997 0.483399 0.279849

Atomic

Data and Nuclear

VALUES

30.444037 -0.153958 -0.598127 -0.379046

Data Tables.

Vol. 26, Nos. 314, May/July

198

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE GOLD D*Q S*l

P*l

QUARTET F. DOUBLE

79-Q

ZETA

SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 7Q.ODOOOD NO.OF ELECTRONS= 79 VECTOR KSSD= KPPD= KDDO= KSPl= KSDP= JPD2=

COUPLING COEFFICIENTS -l.ODDODODOOOD -1.66666666667 KPPP0.13333333333 -0.02222222222 KDDZ= D.ODO70546740 -0.33333333333 -0.02222222222 D.00634920600 KPDl= -0.01481481481

TOTAL ENERGY -17864.62421229 S BASIS,DRBITALS DRB.ENERGY

4**2>

1s IS 2s 25 3s 35 4s 45 5s 5s 6s 6s

80.503429 55.486052 40.864641 37.220668 24.343092 21.112545 13.470795 10.397672 6.606340 4.449695 2.649551 1.514158

P BASIS,ORBITALS ORB.ENERGY

4**2>

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

52.176111 36.238775 31.542957 20.056325 12.272513 9.394599 6.230704 4.016317 2.234809 1.218605

D BASIS,ORBITALS ORB.ENERGY

3D 30 4D 4D 5D 5D

31.300921 19.808446 12.867811 8.603965 5.034386 2.704556

POTENTIAL ENERGY -35729.28285778

AND EXPECTATION -2707.Dii577 0.019164 0.000491 78.447996 12335.512899

0.011642 0.541285 0.494032 -1.698156 -0.097198 0.056016 -0.005672 0.003200 -0.000668 0.000299 -0.DDOO78 D.DDDO28

AND EXPECTATION -439.0:!942 0.068251 0.005640 18.490668 460.584560 17401.709356

AND EXPECTATION

i

:

;

Ii

O.DDO70546740

KPD3= -0.00952380950 KINETIC ENERGY 17864.65864549

VIRIAL THEOREM -1.9QQQQBO7

-24.5:;317 0.446983 0.224893 3.135728 79.200853

5s -3.986095 1.037233 1.204997 1.265833 14.646267

65 -0.3G381 3.257677 12 .DQ6145 0.381563 1.157885

0.001352 0.129812 0.550476 -0.953388 -0.907272 1.784509 -0.382456 -0.880481 -0.027304 0.004757 -0.001126 0.000389

0.000107 -0.055975 -0.221722 0.391160 0.470483 -0.880278 0.235980 0.502108 -0.722780 -0.475241 -0.009848 0.001266

-0.000689 -0.013881 -0.074297 0.121669 0.111068 -0.222055 0.047541 0.166045 -0.290289 -0.028178 0.573978 0.552494

-20.7;;896 0.451546 0.231193 3.044567 26.342227 895.027861

-2.7:!907 1.126836 1.433752 1.156890 4.570440 138.819695

-0.Z658 4.209768 20.247966 0.291325 0.258020 5.909476

-0.011081 -0.248058 -0.120330 0.850146 -0.641131 -0.566598 -0.020182 0.002749 -0.000674 0.000238

0.005488 0.095375 0.056939 -0.365667 0.352498 0.264781 -0.670726 -0.503001 -0.018026 0.002962

0.000699 0.020642 0.010384 -0.074283 0.066705 0.069340 -0.191034 -0.039166 0.490371 0.646178

-109.3:;606 0.203302 0.047105 7.178287 314.881484 -0.007228 -0.253737 -1 .D75098 1.863490 0.772864 -1.929784 -0.083089 0.024206 -0.003094 0.001335 -0.000312 0.000111

VALUES

-100.7:;230 0.193933 0.043481 7.119339 105.280260 3803.929622

-0.093581 -0.879703 -0.037156 -0.005587 0.003234 -0.002321 0.000657 -0.000279 0.000071 -0.000026

1: 4 1

VALUES

-457.3:;206 0.080673 0.007629 18.484953 1381.278648

0.895373 0.121921 -0.092625 0.078902 -0.015281 0.011362 -0.001820 0.001072 -0.000240 0.000112 -0.000029 D.OODOll

KDD4=

1; 5 1

0.012921 0.525357 0.110381 -1.189569 -0.074817 0.031489 -0.005849 0.002202 -0.000518 D.DDO189 VALUES

F BASIS,ORBITALS

-84.8:!353 0.169619 0.033596 7.035734 60.849930 674.908417

-13.8::297 0.460243 0.244185 2.857030 14.252011 140.573742

-0.6::872 1.482774 2.559463 0.874612 1.710772 13.193072

-0.164285 -0.828932 -0.054885 0.010144 -0.001871 0.000614

0.078643 0.455283 -0.533357 -0.623476 -0.017563 0.001383

-0.022484 -0.147911 Di226479 0.159875 -0.639046 -0.522445

319

ORB.ENERGY CR>



4F 4F

14.792280 7.530168

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-4.4::516 0.477780 0.269268 2.520722 7.791122 3O.DO6190 -0.420311 -0.688213

Data Tables.

Vol. 26. Nos. 3/4. May/July

198

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

TABLES.

Basis-Set Expansions

See page 207 for Explanations TABLE 60LD

D*9

S*l

P*l

QUARTET

F. TZ OUTER SHELLS

COEFFICIENTS KPPO= -1.66666666667 -0.02222222222 KWP= 0.00070546740 -0.33333333333 KSDP= -0.02222222222 0.00634920600 KPDl- -0.01481481481

SYIMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

TOTAL S BASIS.ORBITALS ORB.ENERGY







IS 80.468878 1s 55.040135

ENERGY

POTENTIAL ENERGY -35730.22258855

1; 4

1

1

s

: 9

1 0

-2707.0::598

0.019164 0.000491 78.447977 12335.485799

-457.3::754 0.080675

0.007629 18.484594 1381.232826

0.898429 0.119016 -0.019463

-0.103781

6.804375 4.682033 3.209907 2.015322

0.015040 -0.002221 0.001285 -0.000355 0.000207 -0.OWO82 o.owo41

0.063584 -0.005879 0.003227 -0.000821 0.000460 -0.WO180 0.000089

1.281977

-0.woo14

-0.000031

10.578677



52.463702 36.300082 31.387108 20.109035 12.404185 9.646982 6.441892 4.271251 2.874681

1.693559 1.021188

D BASIS.ORBITALS ORB.ENERGY

AND EXPECTATION -439.1:!852 0.068253 0.005641

0.193935 0.043482

7.119205 105.277509 3803.944068

-0.089592 -0.882851 -0.038230 -0.005495 0.003634 -0.002756 0.000882 -0.000478 O.WOlB3

-0.OWO84 o.woo31 AND EXPECTATION

0.012374 0.524135 0.117644 -1.191685 -0.083055 0.037080 -0.007534 0.003569 -0.001258 0.000559 -0.000202

140.667614

31.716350

-0.151644

0.070761

19.980521

-0.834210

0.462631

13.267123 8.962632 5.755235 3.541040 2.087023

-0.064574 0.012802 -0.003415



0.001596 -0.000489

KPD3=

-0.0095238OS50

KINETIC ENERGY 17865.10285914

-109.4::782 0.203301 0.047104 7.178264 314.848859 -0.005375 -0.260058 -1.614245 2.412382 0.892882 -2.045910 -0.093438 0.025572 -; . cm3m; -O:WO835 o.ow405 -0.000140

-20.7:!075

0.451399 0.231043 3.045685 26.360923 895.768360 -0.010579 -0.248043 -0.125306 0.852872 -0.567462 -0.629989

-0.031697 O.W6474

-0.002194 o.wo920 -0.000332

VALUES

-84.9&M 0.169629 0.033599 7.035256 60.843871 674.899868



0.13333333333 0.00070546740

VIRIAL THEOREM -2.00000094

-24.5::547 0.446864 0.224771 3.136750

79.244197 0.000093 0.133632 0.814561 -1.221439 -1.049271 1.924000 -0.292178 -0.960837 -0.035500 0.007568 -0.002452 0.001074 -0.000356

-4.0::229 1.035204 1.200234 1.268813 14.729468

-0.3::482 3.257590

o.ow154 -0.056909 -0.343300

-0.000076 -0.015126 -0.096642 0.143515 0.141213 -0.252510

0.515949 0.527472 -0.935736 0.167040 0.574560 -0.643113 -0.545675 -0.027850 0.002442 -0.000536

12.139031 0.382090 1.159108

0.041916 0.170192 -0.236754 -0.116595 0.316148 0.584586 0.275004

VALUES

-lW.8%98

18.490403 460.574229 17401.386597

KPP2= KDDC

VALUES

-0.139782 0.126548

39.794588 37.323909 24.225754 21.305156 13.865375

ORB.ENERGY

30 30 40 4D 5D 5D 5D

AND EXPECTATION

0.013111 0.545284 0.744603 -1.955757

P BASIS,ORBITALS

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

D 1: 5

COUPLING

-1.00000000000

-17865.11972941

2s 2s 35 3s 4s 4s 55 5s 65 65 65

of Tables

79-10

NUCLEAR CHARGE = 79.000000 NO.OF ELECTRONS= 79 VECTOR KSSO= KDW= KSPla JPDP-

Atomic Wave Functions, Z = 55-92

-13.8::674 0.460083 0.244035 2.858406

14.264395

-0.45WlO -0.689853 -0.036551 0.004254 -0.001444

-2.7:!903

1.124081 1.426692 1.160286 4.600761 139.032447 0.004950 0.096482 0.058080 -0.366650 0.305722 0.318225 -0.591016 -0.563281 -0.044840 0.002752 -0.000881

-0.1::573 4.227235 20.610128

0.291692 0.259901 5.977377 0.001093

0.019770 0.012405 -0.076728 0.065802 0.067594 -0.149179 -0.107614 0.223246 0.596209 0.366903

F BASIS.ORBITALS -0.7:!620 1.485073 2.588880 0.877404

ORB.ENERGY



1.726987 13.371727 -0.021399 -0.147586 0.178234

4F 4F 4F

18.662198 10.691704 6.024131

AND EXPECTATION

VALUES

-4.5::915 0.483414 0.279878 2.513645 7.799667 30.442469 -0.154657 -0.598549 -0.377975

0.230274 -0.420364 -0.566769 -0.212724

320

Atomic

Data and Nuclear

Data Tables,

Vol. 26, Nos. 314, May/July

1961

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page

207 for

Explanations

of

Tables

TABLE 80-l MERCURY+

S*l

DOUBLET

S. DOUBLE

ZETA

NUCLEAR CHARGE = 80.000000 NO.OF ELECTRONS= 79

SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

1; 5 1

VECTOR COUPLING COEFFICIENTS KSSO= -1.00000000000 TOTAL ENERGY -18408.23947642 S BASIS,ORBITALS ORB.ENERGY CR>

4**2>

1s IS 2s 25 35 3s 4s 45 5s 5s 6s 6s

81.246151 52.224508 39.708463 34.252374 25.182250 20.484560 13.280458 10.274235 6.738647 4.530450 2.808198 1.693590

P BASIS,ORBITALS ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P

51.021259 36.195983 33.411863 20.211951 12.133844 9.062409 6.163104 3.882542

0 BASIS,ORBITALS ORB.ENERGY CR>

4l/R**2, 30 30 40 4D 50 50

31.715501 20.122203 13.097810 8.812985 5.234160 2.843422

POTENTIAL ENERGY -36816.46990523

AND EXPECTATION

KINETIC ENERGY 18408.23042881

VIRIAL THEOREM -2.00000049

VALUES

-2778.9:;054 0.018922 0.000478 79.447330 12651.284021

-470.9::077 0.079613 0.007429 18.732172 1418.382635

3s -113.356796 0.200409 0.045772 7.283903 324.136902

-25.8::374 0.439418 0.217318 3.191978 82.096329

5s -4.450254 1.012840 1.148996 1.298580 15.476129

65 -0.531870 3.002281 lO.i76746 0.412906 1.403370

0.917742 0.101619 -0.080303 0.067261 -0.017547 0.010475 -0.002389 0.001460 -0.000347 0.000160 -0.000047 0.000017

0.023374 0.581931 -0.544747 -0.745182 -0.024561 0.009221 -0.001101 0.000707 -0.000161 0.000066 -0.000019 0.000007

-0.006528 -0.285142 -0.357799 1.270829 0.133856 -1.404546 -0.059795 0.018212 -0.002488 0.001079 -0.000279 0.000100

0.001595 0.145232 0.202334 -0.675833 -0.375212 1.332631 -0.551633 -0.740525 -0.017625 0.001721 -0.000528 0.000181

0.000221 0.062814 0.080227 -0.281561 -0.216693 0.667368 -0.335238 -0.430096 0.748197 0.458566 0.009549 -0.000593

-0.000480 -0.017449 -0.031551 0.091898 0.053930 -0.186491 0.086088 0.152528 -0.316863 -0.033297 0.557258 0.553713

-452.4:!134 0.067341 0.005490 18.738709 472.963644 18103.468862

VALUES 3P -104.562034 0.191093 0.042215 7.225650 108.408723 3970.645385

-21.9::624 0.443454 0.222941 3.101658 27.328001 942.135047

-3.1:!643 1.096979 1.357693 1.190137 4.849385 149.939288

-0.124705 -0.858197 -0.024763 -0.007521 0.003628 -0.002570 0.000730 -0.000241

0.022324 0.526227 0.082128 -1.178534 -0.061986 0.025598 -0.004951 0.001460

-0.019137 -0.242307 -0.103233 0.839677 -0.797397 -0.422675 -0.007996 0.000114

0.010030 0.091630 0.052261 -0.367116 0.450926 0.168505 -0.757824 -0.419800

-88.3::703 0.167006 0.032561 7.143926 62.717456 705.886145

VALUES 40 -14.853353 0.450491 0.233783 2.918253 14.849729 148.945051

50 -0.993060 1.420751 2.343385 0.912020 1.856481 14.654065

-0.164116 -0.828858 -0.054901 0.010368 -0.001922 0.000603

0.078934 0.459225 -0.533395 -0.624333 -0.016575 0.001704

-0.023213 -0.152590 0.231746 0.168905 -0.640346 -0.521922

AND EXPECTATION

AN0 EXPECTATION

F BASIS,ORBITALS

321

ORB.ENERGY

4F 4F

15.144792 7.784007

Atomic

Data and Nuclear

AND EXPECTATION 4F -5.223804 0.463804 0.253257 2.590596 8.209988 32.360844

VALUES

-0.417385 -0.688215

Data Tables,

Vol. 26. Nos. 3/4, May/July

196

A. D. MCLEAN

and R. S. MCLEAN

Roothsan-Hartree-Fock

TABLES.

Atomic Wave Functions, Z = 55-92

Basis-Set Expansions

See page 207 for Explanations

TABLE MERCURY+

S*l DOUBLET S. TZ OUTER SHELLS

NUCLEAR CHARGE = 80.000000 NO.OF ELECTRONS= 79

of Tables

80-2 SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

S 13 5

P

0

F

t

:

:

1

0

0

0

VECTOR COUPLING COEFFICIENTS KSSO= -1.00000000000 TOTAL ENERGY -18408.71580252

S BASIS.ORBITALS ORB.ENERGY



1s 1s 25 25 3s 35 4s 4s 5s 55

-2778.9:;261

-471.0:;536

0.018922 0.000478

0.079615 0.007429

79.447322

18.731823

34.829876

0.914663 0.105302 -0.087453 0.073864

0.022479 0.578757 -0.433899 -0.846894

25.511612

-0.017836

-0.031708 0.011713

81.289650 52.516287 39.975985

20.658208 13.503541 10.490912 6.941184 4.764954 3.273880 2.106674 1.433035





52.028982 36.407531

3P 32.033140 20.387959 12.344733 9.662454 7.156431 5.038793 3.374481

0 BASIS,ORBITALS ORB.ENERGY

4**2> 30

32.183115

38 40 40 50 50 50

20.314374 13.554976 9.208081 5.923472 3.669035 2.224166

0.010705 -0.002705 0.001720 -0.000477 0.000269 -0.wo113 0.000064 -0.000024

AND EXPECTATION

-452.4:!003 0.067342 0.005491 18.738436 472.957050 16104.035133

AND EXPECTATION

-30m -88.432413 0.167015 0.032563 7.143491 62.712303 705.904923 -0.150131 -0.834745 -0.065262

0.012843 -0.003385 0.001605 -0.000516

-0.006779 -0.282285

-0.429131 1.319130 0.210773

-0.001604 0.001025 -0.000260 0.000134 -8%E -o:owo12

-0.000623 O.OOO337 -0.000125

VIRIAL THEOREM -2.00000164

-4.4::084

-25.8:;437 0.439308 0.217208 3.192925 82.142798

1.011113 1.145050 1.301255 15.553706

0.001254 0.144711 0.224354 -0.681703 -0.424257

1.358999 -0.456084 -0.823436

-0.025602 0.003927 -0.001440 0.000688 -0.000242

0.000384 0.062147 0.095453 -0.291500 -0.227848 0.667756 -0.260674 -0.507676 0.670421 0.529930 0.026461 -0.002400 0.000866

-0.5:;051 3.000774 10.183161

0.413296 1.404026 -0.000223 -0.017792 -0.030124 0.087469 0.065021 -0.194253 0.072465 0.165065 -0.268971 -0.112279 0.336426 0.587648 0.226557

VALUES

3970.908703

0.000278

3s -113.423516 0.200408 0.045771 7.283899 324.140685

-1.454030 -0.068188 0.021138 -0.003306 0.001693

-104.6:!751 0.191095 0.042215 7.225604 108.409608

-0.106474 -0.876058 -0.025436 -0.007495 0.005645 -0.005041 0.002051 -0.001053

KINETIC ENERGY 18408.68553065

VALUES

1418.327630

ORB.ENERGY

3P 4P 4P 5P 5P 5P

AND EXPECTATION

12651.336985

P BASIS,ORBITALS

2P 2P

POTENTIAL ENERGY -36817.40133317

-21.9::757 0.443328 0.222818 3.102736 27.346541

942.829201

0.017201

-0.013584

0.528625

-0.250195 -0.118605 0.853531

0.104690

-1.189035 -0.091237 0.050281 -0.013654 0.005960

-0.001415 VALUES 40

-14.898003 0.450347 0.233648

2.919553

-0.662084 -0.532224 -0.033321 0.004095 -0.001235

-3. I:!800 1.094908 1.353214 1.193012 4.873848 150.641588 0.005874 0.099275 0.054520 -0.369338 0.340363 0.311118 -0.404661

-0.629130 -0.183085 F BASIS,ORBITALS

50 -1.004716

ORB.ENERGY

1.421796



2.362028

14.861474 149.027452

0.914733 1.872091 14.827503

0.070173 0.467290 -0.439703 -0.7w3w -0.036928 0.005299 -0.001386

-0.021672 -0.152768 0.179270 0.242165 -0.432661 -0.557145 -0.207019

322



AN0 EXPECTATION

-5.2::678 0.468788 0.262369 2.583975 8.218871

32.804708

4F 19.084281 4F 10.987395

-0.152114

4F

-0.375529

Atomic

6.257477

Data and Nuclear

VALUES

-0.599302

Data Tables,

Vol. 26. Nos. 3/4, May/July

19%

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE MERCURY SINGLET

S. DOUBLE

80-3

ZETA

SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 80.000000 NO.OF ELECTRONS= 80 TOTAL ENERGY -18408.48705003 S BASIS,ORBITALS ORB.ENERGY CR>

4**2> 1s 1s 2s 25 35 3s 45 4s 5s 55 6s 6s

81.197752 51.869320 39.424380 33.480190 23.984371 20.335993 13.642775 10.353659 6.586179 4.348548 2.618625 1.455763

P BASIS,ORBITALS ORB.ENERGY CR>

2P 2P 3P 3P 4P 4P 5P 5P

51.947220 36.399428 31.821175 20.324720 12.436822 9.500608 6.178819 3.875198

D BASIS,ORBITALS ORB.ENERGY CR>

WR**2>

3D 30 4D 4D 50 5D

31.740523 20.129042 13.079767 8.800503 5.191514 2.788441

POTENTIAL ENERGY -36816.99570798

AND EXPECTATION

KINETIC ENERGY 18408.50865795

VIRIAL THEOREM -1.99999883

VALUES

-2778.6::797 0.018922 0.000478 79.447321 12651.217971

-470.6::988 0.079613 0.007429 18.732189 1418.399615

3s -113.063659 0.200408 0.045772 7.283953 324.137425

0.921163 0.097552 -0.071462 0.058860 -0.021267 0.014791 -0.002606 0.001369 -0.000294 0.000132 -0.000036 0.000012

0.024585 0.585601 -0.667660 -0.633386 -0.018980 0.009628 -0.000959 0.000557 -0.000120 0.000048 -D.DODO13 0.000004

-0.006217 -0.288690 -0.264553 1.207171 0.049413 -1.349770 -0.052346 0.011436 -0.001245 0.000552 -0.000129 0.000043

AND EXPECTATION -452.15729

4s -25.519747 0.439402 0.217301 3.192110 82.106940 0 .OD1959 0.146036 0.173317 -0.669759 -0.408695 1.407289 -0.513067 -0.798243 -0.017433 0.002019 -0.000548 0.000172

5s -4.157967 1.012113 1.147311 1.299680 15.506418

65 -0.257113 3.323826 12.687157 0.375520 1.106325

0.000146 0.063666 0.065347 -0.276198 -0.261206 0.735761 -0.329634 -0.442336 0.808824 0.394937 0.001191 0.000649

-0.000555 -0.015297 -0.026213 0.082570 0.049989 -0.172209 0.070143 0.140395 -0.303969 0.018155 0.573802 0.552000

VALUES 3P

0.067341 0.005490 18.738686 472.967678 18104.491904

-JO4.268511 0.191093 0.042215 7.225694 108.408212 3970.237882

-21.6:!254 0.443450 0.222937 3.101663 27.326712 941.901654

-2.8;;699 1.097498 1.359435 1.189846 4.847482 149.847922

-0.107546 -0.874948 -0.026240 -0.006378 0.003355 -0.002293 0.000551 -0.000192

0.015364 0.533230 0.097998 -1.189732 -0.069599 0.027652 -0.004296 0.001338

-0.012410 -0.253033 -0.115768 0.857126 -0.667450 -0.547072 -0.015819 0.001629

0.006710 0.097247 0.058083 -0.376364 0.384029 0.237810 -0.757936 -0.421868

AND EXPECTATION

1; 6 0

-88.0%37 0.167006 0.032561 7.143951 62.717847 705.895531

VALUES 40 -14.559621 0.450496 0.233787 2.918183 14.849054 148.942877

-0.6::908 1.430142 2.380982 0.907729 1.841471 14.519789

-0.163384 -0.829501 -0.055159 0.010539 -0.001929 0.000602

0.078681 0.459150 -0.536214 -0.621609 -0.016109 0.001714

-0.022913 -0.152186 0.233446 0.163462 -0.650826 -0.513310

F BASIS,DRBITALS

323

ORBsENERGY

4**2>

-0.417285 -0.688301

15.145941 7.784684

Atomic

Oata and

VALUES

-4.9:oF202 0.463795 0.253244 2.590620 8.210120 32.361693

4F 4F

AND EXPECTATION

Nuclear

Data Tables.

Vol. 26. Nos. W4, May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaao-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE MERCURY SINGLET

S. TZ OUTER SHELLS

NUCLEAR CHARGE = 8O.ODOOOO NO.OF ELECTRONS= 80 TOTAL ENERGY

POTENTIAL ENERGY -36817.91989700

-18408.96673413 S BASIS,ORBITALS ORB.ENERGY

AN0 EXPECTATION VALUES _-15 -2778.676143 -470.7::623

0.018922 0.000478

4**2>

IS 1S 2S 25 3S 3S IS 4S 5s 5s 65 65 65

81.194327 51.283483 39.695614 33.086681 23.647443 20.485040 14.235798 10.606830 6.872708 4.686876 3.114089 1.910556 1.188261

P BASIS,ORBITALS ORB-ENERGY

4**2>

2P 2P

3P 3P 4P 4P

79.447310 12651.227732

MO

-452.1:!784 0.067342 0.005491 18.738434 472.957955 18104.292458 -0.099262

-0.880709 -0.028922 -0.006701 0.004984 -0.004122 0.001448 -0.wo791 0.000215

7.011505

4.896825 3.231972

0 BASIS,ORBITALS ORB.ENERGY

4**2> WR**2> *l/R**3*

30 30 40 40 50

32.270596 20.343730 13.573362 9.223107 5.943123

50 50

3.669061 2.152854

1418.360693 0.025820 0.593203 -0.692883 -0.622800 -0.W9801 0.004929 -0.000262 0.000208 -0.000053 O.WOO20 -0.WOOO8 O.OOOW4 -0.000001

VIRIAL

-113.1:;639

0.200407 0.045771 7.283952 324.133900

THEOREM

-2.OOOWO74

-25.5:;980 0.439294

0.217194 3.193053 82.152383

-104.3::486 0.191095 0.042215 7.225617 108.409624 3970.820782

-21.6:!530 0.443330 0.222820 3.102717 27.346104 942.805261

-2.8if;773 1.095472 1.355284 1.192781 4.873296 150.637290

0.014920 0.528589 0.114222 -1.193173 -0.092686 0.046362 -0.010302 0.004827 -0.001185

-0.011968 -0.251239 -0.125989 0.859800 -0.542206 -0.646227 -0.041731 0.007463 -0.001879

0.005237 0.099667 0.057979 -0.372577 0.280720 0.362447 -0.442076 -0.618123 -0.149153

VALUES

40 -14.606441 0.450356 0.233658 2.919503

62.712854

14.861056

705.929518

149.023530

-0.147755 -0.836135 -0.066744 0.013365

0.068940 0.467989 -0.435209 -0.703612

-0.003507

-0.037538

0.001599 -0.000491

ENERGY

1: 6 0

0.001871 0.148753 0.122238 -0.623071 -0.528606

-4. ii864 1.010260 1.143003 1.302473 15.588297

-0.2::031 3.328651 12.802265 0.376059 1.109889

0.000698 0.063856 0.054468 -0.270620 -0.301093 0.778508 -0.233088 -0.551563 0.698767 0.504792 0.018735 -0.001672 0.000401

-0.000327 -0.016032 -0.016625 0.072710 0.072266 -0.195595 0.055118 0.157930 -0.248689 -0.080151 0.359223 0.569139 0.254925

VALUES

3D 0.167015 0.032563 7.143508

KINETIC

18408.95316287

1.534434 -0.400534 -0.910309 -0.025660 0.003836 -0.001216 0.000512 -0.000176

AND EXPECTATION -88.141029

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

-0.006590 -0.292904 -0.181415 1.134440 0.089011 -1.387378 -0.058921 0.009917 -0.w1311 0.000677 -0.000203 0.000096 -0.oow34

EXPECTATION

36.539104 31.668421 20.442620 12.609139 9.976612

SP

18.731843

0.921727 0.098224 -0.069984 0.056652 -0.027518 0.020783 -0.003360 0 .W1649 -0.OOb434 0.000232 -0. WOO85 0.000042 -0.000015

52.461266

5P 5P

0.079615 0.007429

80-4

0.005160 -0.001287

F BASIS,ORBITALS

50 -0.713285 1.432953 2.410201 0.910106 1.856278 J4.688690 -0.021213 -0.152164 0.176218 0.243498 -0.426679 -0.565745 -0.211139

324

ORB.ENERGY



AND EXPECTATION

-5.0:;252 0.468774

0.262347 2.584001

WR**3>

8.218936 32.804438

4F 19.071873 4F 10.982114

0.152564 0.599183

4F

0.375168

Atomic

6.256995

Data and Nuclear

VALUES

Data Tables.

Vol. 26, Nos. 3/4, May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 80-5 MERCURY

SINGLET

S. TZ OUTER SPO,QZ

OUTER F.

SYWETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 80.000000 NO.OF ELECTRONS= 80 TOTAL ENERGY -18408.98443246 S BASIS,ORBITALS ORB.ENERGY

1s 1s 25 25 35 35 45 45 5s 5s

:: 65

81.281972 52.301290 40.524126 34.805640 23.760433 21.217281 13.963081 10.615781 6.923917 4.744536 3.206031 1.984551 1.229905

P BASIS,ORBITALS ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P 5P

52.463767 36.477710 31.323372 20.502636 12.740960 10.220112 7.364919 5.183848 3.392519

D BASIS,ORBITALS ORB.ENERGY CR>

4**2>

WR**3> 3D 30 4D 40 50 z:

32.405946 20.395237 13.663309 9.298455 6.045567 xx;

POTENTIAL ENERGY -36817.93860546

AND EXPECTATION

KINETIC ENERGY 18408.95417300

D 1: 6 0

!i 04

: : 0

i

VIRIAL THEOREM -2.00000164

VALUES

-2778.6:;576 0.018922 0.000478 79.447315 12651.326064

-470.7::952 0.079615 0.007429 18.731817 1418.325056

-113.1~~422 0.200407 0.045771 7.283983 324.152385

0.915228 0.105106 -0.076672 0.061487 -0.027651 0.022026 -0.002841 0.001591 -0.000427 0.000234 -0.000087 0.000042 -0.000015

0.022725 0.581856 -0.397562 -0.890506 -0.042463 0.026380 -0.001737 0.000955 -0.000229 0.000112 -0.000041 0.000020 -0.000007

-0.007542 -0.282562 -0.369227 1.256725 0.650665 -1.879693 -0.078318 0.020379 -0.003307 0.001692 -0.000566 0.000265 -0.000091

-452.&84 0.067342 0.005491 18.738410 472.957780 18104.418635

VALUES 3P -104.340343 0.191094 0.042215 7.225657 108.411542 3971.005685

-21.6;!520 0.443320 0.222809 3.102780 27.346936 942.812840

-2.8::475 1.095381 1.355000 1.192872 4.873852 150.632765

-0.099806 -0.883080 -0.025436 -0.007162 0.005930 -0.005086 0.001748 -0.000892 0.000226

0.015152 0.530292 0.118675 -1.196209 -0.102956 0.053872 -0.011604 0.004997 -0.001121

-0.011580 -0.253234 -0.130175 0.863669 -0.464591 -0.708866 -0.055909 0.008323 -0.001998

0.004859 0.100972 0.059142 -0.373342 0.230348 0.411878 -0.330890 -0.676340 -0.202381

-25.5::018 0.439287 0.217186 3.193122 82.157846 0.002101 0.143991 0.208982 -0.670317 -0.993291 1.936147 -0.380127 -0.902527 -0.026823 0.004011 -0.001270 O.DOO506 -0.000166

-4.1:;614 1.010204 1.142882 1.302568 15.591621

-0.2::823 3.328027 12.790659 0.376043 1.109524

0.000824 0.061766 0.091576 -0.290395 -0.520854 0.967002 -0.218331 -0.552453 0.678005 0.523499 0.023308 -0.002101 0.000508

-0.000332 -0.015551 -0.025638 0.076965 0.130598 -0.245974 0.052315 0.157347 -0.239554 -0.094479 0.326838 0.565805 0.294617

AND EXPECTATION

AND EXPECTATION -88.1:!085 0.167014 0.032563 7.143528 62.713681 705.966903

VALUES 4D -14.609296 0.450339 0.233641 2.919617 14.862010 149.030342

-0.144064 -0.837709 -0.069512 0.014033 -0.003787 -0.000516 0.001724

0.066876 0.469298 -0.416779 -0.717406 -0.042057 -0.001428 0.005769

F BASIS,ORBITALS -0.7:!875 1.432263 2.406735 0.910402 1.857461 14.700568 -0.020636 -0.152420 0.167833 0.252828 -0.397601 -0.571156 -0.235144

325

ORB.ENERGY

4**2>

4F 4F 4F 4F

21.412715 12.775989 7.649184 4.486889

Atomic

Date and Nuclear

AND EXPECTATION 4F -5.011888 0.469226 0.263408 2.583437 8.218616 32.836429

VALUES

0.079035 0.463829 0.505180 0.083864

Data Tables.

Vol. 26, Nos. 3/4. MaylJuty

lW1

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Pock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE THALLIUM+

SINGLET

S. DOUBLE

ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 81.OWOOO NO.OF ELECTRONS= BO TOTAL ENERGY

POTENTIAL

-18961.16319639 S BASIS.ORBITALS ORB.ENERGY CR>



1s 82.213012 1s 52.601652 2s 40.041129 25 3s 35 4s 4s 55 5s 65 65

34.106021 24.054603 20.829586 13.942260

10.626987 6.812885

4.591609 2.927763

1.780206

P BASIS,ORBITALS ORB.ENERGY

4**2>



2P 2P 3P 3P 4P 4P 5P 5P

0.097678

0.023773 0.586223

-0.072096 0.059301

-0.635610 -0.654759

-0.023832 0.017614 -0.002826

-0.021076 0.011532 -0.ooo935



o.ooo539 -0.OW119 o.WOo51

-0.WO350

0.000172 -0.OOoo53

-0.WOO16 O.WOOO6

0.000019 AND EXPECTATION -465.9:;020 0.066454 0.005346

18.986740 485.512795 18825.316901

-0.007536 0.003779

4**2>

18.979453 1455.931472

0.001517

111.587965 4142.067915

-0.002691 0.000727 -0.000244 AND EXPECTATION -91.9::405 0.164472 0.031572 7.252133

64.612819 737.771305

0.021823 0.533233

0.081307 -1.182731 -0.065153

0.027381 -0.004931 0.001472

-117.3::284 0.197593 0.044493 7.389739 333.584869 -0.006024 -0.288998 -0.284299

1.221810 0.149125 -1.439114 -0.059240 0.014151

-0.w1791 O.WO854 -0.000234 0. WOO82

VIRIAL

8

2F

3 i

0

i

THEOREM

-2.WOOO133

-27.0::692 0.432037

0.210055 3.248861 85.088025 0.001946 0.146666 0.185860 -0.681615 -0.537518 1.535253 -0.477846 -0.830499

-0.019857 0.002681 -0.000768 0.000248

-23.1:;347 0.435608 0.215088 3.159146 28.337954 990.955088

-3.4:;109 1.061572 1.269678 1.231823 5.209592 164.066830

-0.018079 -0.248868 -0.105665 0.851314 -0.765719 -0.453801 -0.011083 0.000707

0.009595 0.096609 0.054619

-4.8::930 0.983611 1.082338

1.339564 16.554135 0.000255 0.064673 0.074211 -0.288771 -0.331625 0.813504 -0.306322 -0.484618 0.790485 0.418584 0.003337 0.000257

-O.5::420

2.810241 8.915162 0.442916 1.662496 -0.000437

-0.019134 -0.029489 0.096949 0.089759 -0.238979 0.083843 0.175446 -0.352655 -0.016550 0.591603 0.516541

-15.86)!237 0.441341 0.224279 2.978492

15.450725 157.526221

-0.164390

0.079354

20.434561 13.338070

-0.828241 -0.055083 o.om675

0.462799 -0.626872

-0.w2019 0.000637

-0.016748 0.001656

-0.531096

-0.380463 0.442222 0.198438 -0.763861

-0.419590 F BASIS,ORBITALS

VALUES

32.107945 9.031150 5.459156 3.048636

ENERGY

:

VALUES

-108.3:!961 0.188331 0.041002 7.332173

-0.861809 -0.017910

KINETIC

18961.13790218

1: 6 0

VALUES

-484.7&37 0.078581 0.007237

0.921055

20.546921

ORB.ENERSY

50 50

12971.193796

-0.127236

0 BASIS,ORBITALS

30 3D 40 40

-2851.7;:227 0.018687 0.000467 80.446640

51.516872 36.543498 33.288456 12.405316 9.396597 6.356168 4.050835

ENERGY

-37922.30109857

AND EXPECTATION

81-l

50 -1.213843

ORB.ENERGY CR>

1.337732

2.066189



0.967768



2.091243 17.034554 -0.024644

-0.160976 0.241073

4F 4F

15.499699 8.039758

AND EXPECTATION

VALUES

-5.9&19 0.450677 0.238681 2.660144

8.637918 34.825585 -0.414136 -0.688646

0.185222 -0.650734 -0.509186

326

Atomic

Data and Nuclear

Data Tables.

Vol. 26, Nos. W4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 81-2 THALLIUM+

SINGLET

S. TZ OUTER SHELLS

NUCLEAR CHARGE = 81.000000 NO.OF ELECTRONS= 80 TOTAL ENERGY -18961.61571640 S BASIS,ORBITALS ORB.ENERGY

4**2>

1s 1s 25 2s 3s 3s 4s 4s 55 5s 6s 65 6s

82.242775 52.751931 40.260418 34.537784 24.414864 21.005683 13.971849 10.700939 6.923478 4.704070 3.191280 2.100286 1.471245

P BASIS.ORBITALS ORB.ENERGY CR>

4**2> 2P 2P 3P 3P 4P 4P 5P 5P 5P

52.590022 37.013176 33.277600 20.642281 12.420086 9.718337 7.140550 5.040210 3.447591

D BASIS,ORBITAL ORB.ENERGY

30 30 4D 40 50 5D 5D

32.427123 20.574847 13.651583 9.328328 6.071158 3.827952 2.400205

POTENTIAL ENERGY -37923.17789760

SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION = KINETIC ENERGY 18961.56218120

0 1: 6 0

i i

5 : 0

i

VIRIAL THEOREM -2.00000282

AND EXPECTATION -2851.8:;343 0.018687 0.000467 80.446633 12971.235426

VALUES 2s -484.815109 0.078582 0.007238 18.979114 1455.878992

3s -117.404964 0.197591 0.044492 7.389777 333.592849

-27.1::174 0.431943 0.209962 3.249703 85.130537

-4.8::435 0.982168 1.079152 1.341971 16.626754

6s -0.585753 2.810136 8.926885 0.443065 1.661279

0.919027 0.100248 -0.076678 0.063397 -0.023278 0.016904 -0.002943 0.001672 -0.000439 0.000252 -0.000116 0.000073 -0.000028

0.023229 0.584736 -0.563012 -0.732323 -0.026050 0.013679 -0.001225 0.000715 -0.000173 0.000088 -0.000040 0.000025 -0.000010

-0.006346 -0.287141 -0.329319 1.250016 0.243810 -1.513718 -0.065610 0.017061 -0.002498 0.001339 -0.000546 0.000334 -0.000128

0.001782 0.146291 0.199149 -0.682437 -0.580700 1.557585 -0.443338 -0.854225 -0.023013 0.003647 -0.001405 0.000763 -0.000281

0.000442 0.064188 0.084336 -0.294826 -0.333688 0.804447 -0.271230 -0.519701 0.755266 0.457477 0.006437 0.001505 -0.000714

-0.000346 -0.019216 -0.029941 0.095294 0.097036 -0.242823 0.077231 0.181310 -0.327581 -0.063277 0.438770 0.529945 0.166882

-465.9:!448 0.066455 0.005346 18.986492 485.505681 18825.674591

VALUES 3P -108.450776 0.188332 0.041002 7.332140 111.590760 4142.700190

-23.1:!991 0.435501 0.214985 3.160117 28.356163 991.830764

-3.4:!292 1.059856 1.266059 1.234389 5.232652 164.785156

-0.106284 -0.869998 -0.032216 -0.007358 0.005399 -0.004805 0.001979 -0.001073 0.000298

O.Dl8183 0.522846 0.105148 -1.185808 -0.087176 0.048397 -0.013281 0.006151 -0.001550

-0.015623 -0.245043 -0.117586 0.851718 -0.715098 -0.483888 -0.030549 0.005147 -0.001485

0.007144 0.098419 0.055595 -0.376566 0.380390 0.286718 -0.471654 -0.595591 -0.149806

AND EXPECTATION

.S AND EXPECTATION -91.9:;548 0.164478 0.031574 7.251780 64.607719 737.743386

VALUES 4D -15.907651 0.441219 0.224168 2.979599 15.460881 157.604259

F BASIS,ORBITALS -1.2;&51 1.337557 2.074692 0.970412 2.106450 17.206714

-0.154462 -0.832276 -0.063299 0.013467 -0.003693 0.001830 -0.000597

0.073157 0.468271 -0.463455 -0.680538 -0.032393 0.004240 -0.001048

-0.023679 -0.160704 0.199138 0.245748 -0.457635 -0.547111 -0.184563

327

ORB.ENERGY CR>

4**2>

4F 4F 4F

19.515386 11.299112 6.508588

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-6.0!:025 0.455038 0.246436 2.654084 8.647649 35.278070 0.149075 0.597971 0.375675

Data Tables.

Vol. 26, Nos. 3/4, May/July

198’

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE THALLIUM

DOUBLET

81-3

P. DOUBLE ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NIJHBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 81.OOWOO NO.OF ELECTRONS= 81 VECTOR COUPLING COEFFICIENTS KPPO= -1.66666666667 KPPP= TOTAL ENERGY S BASIS,ORBITALS fl.ENERG'



1s 82.285353 1s 54.305133 25 2s 35 3s 4s 4s 55 5s 65 6s

-2851.5::444 0.018687 0.000467 80.446606

-484.5:;879 0.078581 0.007237

12971.213172

18.979439 1455.908042

0.915072 0.102023

0.019377 0.566976

24.411160

-0.019633

-0.060318

21.167530 13.828689 10.635484

0.014450 -0.002272 0.001278 -0.OW283 0.000133 -0.000037

0.035360 -0.003669 0.002026 -0.000430 0.000194 -0.OWO54

4.569366 2.818062

1.622894

0.000013

o.oOW19

AND EXPECTATION VALUES 2P 3P -465.689876 -108.131137 0.066454 0.188332 0.005346 0.041003 18.986736 7.332187 485.515316 111.589147

18825.920036

4142.183134

52.100495

-0.115531

0.018667

36.763455 32.890990 20.605877

-0.868677 -0.023545 -0.007217 0.004062 -0.003030 0.000888 -0.000364 O.WW87 -0.000032

0.531413

12.521241 9.626254 6.554783 4.272438 2.382277

1.288208

D BASIS,ORBITALS ORB.ENERGY



32.196452

AND EXPECTATION

-91.6:!421 0.164472 0.031572 7.252130 64.613467

737.811319

9.048661

-0.161890 -0.829987 -0.056106 0.010902

5.438922 3.022279

-0.002043 0.000646

20.461683 13.361440

4

1

i

A

KINETIC

ENERGY

VIRIAL THEOREM -2.00000026

18961.34302529

VALUES

-0.265300 -0.992476

ORB.ENERGY

30 30 4D 4D 5D 50

AND EXPECTATION

-0.108454 0.096304

P BASISJTRBITALS

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

ENERGY

-37922.69100040

39.576077 36.229817

6.791734

lops 2F

0.13333333333

POTENTIAL

-18961.34797512

1: 6 0

0.093417 -1.186480 -0.072433 0.032215

-0.006191 0.002238 -0.000494 o.wo175 VALUES 40 -15.608488 0.441341 0.224280

2.978491 15.450730 157.527611 0.077982 0.463903 -0.525854 -0.631547 -0.017182 0.001820

-117.0&90 0.197594 0.044494 7.389712 333.597928 -0. w5539 -0.276421 -0.943295 1.823360 0.397242 -0.065746 0.017466 -0.002095 0.000936 -0.000230 Q.OWO77

0.001374 0.140785 0.532797 -0.993588 -0.692732 1.647864 -0.466996 -0.827846 -0.020353 0.002816 -0.000715 0.000230

-22.8::793 0.435606 0.215088

-3.2:!066 1.061626 1.270468

-1.637644

-4.5::964 0.983717 1.082609 1.339412 16.549193

-26.8:;713 0.432043 0.210060 3.248811 85.085650

0.000170 -0.062432 -0.214587 0.413207 0.403290 -0.864041 0.302776 0.478890 -0.797329 -0.410544 -0.002817 -0.OW345

-0.015584 -0.249965 -0.113249 0.856296 -0.704713

0.007812 0.098707 0.056214 -0.381062

0.397241 0.253196 -0.694363 -0.490591 -0.015248

0.001913

0.311631 0.001055 0.022453 0.010354 -0.080227 0.077530 0.072812 -0.211848 -0.029924

0.517131 0.623413



2.085961 16.985627 -0.024086

-0.161312 0.239474

4F 4F

0.611069 0.508146

7.503045

ORB.ENERGY

2.077550 0.966305

-0.340170 0 * 002900

17.472124 0.316325

F BASIS,ORBITALS

-0.9::746 1.340695

-0.000472 -0.017004 -0.077422 0.136507 0.100278 -0.233871 0.073037 0.168131

3.902184

1.231971 5.210242 164.038785

0.001945 -0.000461 0.000170

10.025967 0.421515 1.472830

-0. ii891

3.159222 28.339918 991.069270

-0.508704 -0.017310

-0.3%47 2.964870

15.499730 8.039693

AND EXPECTATION

VALUES

-5.7::701 0.450681 0.238685 2.660125 8.637818 34.825106

-0.414133 -0.688652

0.185405 -0.656737 -0.503886

328

Atomic

Data and Nuclear

Data Tables.

Vol. 26. Nos. 9/4, May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic

Wave

Functions,

2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 81-4 THALLIUM

DOUBLET

P. TZ OUTER SHELLS

NUCLEAR CHARGE = 81.000000 NO.OF ELECTRONS= 81 VECTOR COUPLING COEFFICIENTS KPPD= -1.66666666667 KPPZ= TOTAL ENERGY -18961.80222061 S BASIS,ORBITALS ORB.ENERGY CR>

IS 1s 25 2s 3s 35 4s 4s 5s 5s 6s 6s 6s

82.303483 53.344147 40.480434 35.512937 25.699058 21.070241 13.833186 10.775536 7.134806 4.950901 3.417327 2.182758 1.384910

P BASIS,ORBITALS ORB.ENERGY CR>

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

53.162204 37.226816 32.798144 20.705544 12.582656 9.995382 7.110135 4.895569 3.530595 2.020598 1.162594

D BASIS,DRBITALS ORB.ENERGY



3D 3D 40 40 50 SD 5D

32.758418 20.689266 13.857053 9.479426 6.165274 3.896590 2.374398

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUH8ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

D 1: 6 0

1; 4 1

: : 0

Ii

0.13333333333

POTENTIAL ENERGY -37923.57921353

AND EXPECTATION

KINETIC ENERGY 18961.77699292

VIRIAL THEOREM -2.00000133

VALUES

-2851.5::356 0.018687 0.000467 80.446624 12971.299790

-484.552sO33 0.078582 0.007238 18.979103 1455.868833

-117.1i6s972 0.197592 0.044493 7.389744 333.597034

-26.8::280 0.431949 0.209968 3.249667 85.124458

-4.6:;427 0.982229 1.079312 1.341887 16.624799

-0.3:;859 2.966851 10.070182 0.421696 1.471834

0.914633 0.105077 -0.089913 0.076390 -0.018433 0.011580 -0.002817 0.001782 -0.000493 0.000278 -0.000108 0.000053 -0.000018

0.021709 0.577882 -0.394503 -0.882668 -0.036023 0.014647 -0.002006 0.001257 -0.000318 0.000165 -0.000063 0.000031 -D.OODOlO

-0.006596 -0.281893 -0.481237 1.366829 0.261715 -1.497450 -0.072684 0.022541 -0.003502 0.001797 -0.000612 0.000288 -0.000095

0.001195 0.144965 0.253191 -0.710150 -0.479847 1.415611 -0.413439 -0.864226 -0.028178 0.004533 -0.001481 0.000614 -0.000191

-0.000420 -0.063163 -0.110954 0.310337 0.258387 -0.706367 0.234574 0.551694 -0.666737 -0.539763 -0.024645 0.002233 -0.000566

-0.000211 -0.017946 -0.033978 0.091631 0.073761 -0.204141 0.064193 0.177190 -0.266681 -0.120874 0.344399 0.574662 0.259707

-465.7;!480 0.066456 0.005346 18.986494 485.504718 18825.572077

VALUES 3P -108.192981 0.188332 0.041003 7.332152 111.590587 4142.563446

-22.9::520 0.435496 0.214981 3.160157 28.356489 991.787792

-3.2::049 1.059683 1.265848 1.234697 5.235478 164.870168

-0.1;!275 3.916062 17.722789 0.316556 0.313474 7.580922

-0.096124 -0.875438 -0.038519 -0.005980 0.004545 -0.003877 0.001398 -0.000756 0.000260 -; . ml;~ .

0.014775 0.522423 0.117459 -1.191032 -0.093055 0.050183 -0.011733 0.005455 -0.001699 0.000546 -O.DOOlED

-0.012890 -0.247128 -0.125389 0.857712 -0.626000 -0.566169 -0.038251 0.007194 -0.002263 0.000691 -0.000220

0.005865 0.099662 0.058834 -0.379309 0.331115 0.331887 -0.488056 -0.643506 -0.086322 0.000890 -0.000920

0.001487 0.020841 0.013531 -0.082966 0.077358 0.068771 -0.121304 -0.159019 0.153792 0.579083 0.466315

AND EXPECTATION

AND EXPECTATION

VALUES

F BASIS,ORBITALS

-91.7::623 0.164479 0.031574 7.251755 64.609408 737.859708

-15.6:!989 0.441219 0.224170 2.979663 15.461477 157.601789

x;xi 01968777 2.100711 17.154759

-0.145598 -0.836868 -0.068443 0.014117 -0.003825 0.001834 -0.000567

0.068056 0.472169 -0.423478 -0.713347 -0.039943 0.005956 -0.001468

-0.021988 -0.161622 0.181148 0.263533 -0.430706 -0.567081 -0.195431

-0.9:;103

329

ORB.ENERGY

4**2>

WR**2> 4F 4F 4F

19.431167 11.248239 6.484058

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-5.7::369 0.455068 0.246494 2.654005 8.647093 35.272460 -0.152281 -0.599814 -0.370770

Data Tables,

Vol. 26. Nos. 3/4. May/July

t98

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanat‘ions

TABLE LEAD+

DOUBLET

P. DOUBLE ZETA

TOTAL ENERGY S BASIS,ORBITALS

2s 2s 35 3s 4s IS 5s 5s 65 65



81.445953 13295.195189

19.226724 1493.950957

0.918825 0.099488

40.255929 35.214600

-0.085814 0.074131

0.021821 0.580032 -0.577296 -0.706548

25.981184

-0.017522

-0.027111

21.023353 13.555305

0.010246 -0.002539

0.010200 -0.001383

10.618945 7.030448 4.806603 3.103818

1.918271

4**2>



52.490894 37.223238 33.806532 20.896006 12.610673 9.732538 6.833530 4.546408 2.757812

1.649831

0 BASIS,ORBITALS ORB.ENERGY

4**2>

0.001631

0.000908

-0.000401

-0.000213

0.000194

0.000094

-0.000059 0.000021

-0.OODO28

0.000010

AND EXPECTATION -479.7;!789

0.065591

KINETIC

ENERGY

VIRIAL

19523.31884751

-121.453:112 0.194855 0.043267 7.495562

343.175193 -0.005447 -0.285614 -0.439717

1.361084 0.106261 -1.387769 -0.059501 0.019955 -0.002737 0.001232 -0.wo330 0.000113

0.001237 0.146161 0.253554 -0.735985

0.000002 -0.065359 -0.103050 0.314417

-0.000332 -0.020738

-0.351819 1.325127 -0.584491 -0.711874 -0.017281 0.001797

0.215119 -0.688714

0.064054 -0.221342 0.110576 0.173087 -0.377988 -0.033631 0.615687 0.495289

1.379825 17.647763

-0.000528 0.000171

-24.3:;252 0.428006 0.207617

-3.8:!900 1.027718

3.141109

-0.119171

0.020612 0.528931

-0.017791 -0.247241 -0.113526

0.008841 0.099608 0.056791 -0.388415

-0.003483 0.001143 -0.000497 o.ow143 -0.owo54 AND EXPECTATION

0.093443

-1.185646 -0.074629 0.036052 -0.007875 0.002998

-0.000783 o.ow290 VALUES 40

-16.960211 0.432531 0.215323 3.038966 16.065815 166.451353

32.680282 20.803224

-0.159663 -0.830951

13.659186

-0.057360

-0.512507

9.308973 5.696366 3.267138

-0.002161

-0.018605

0.011296 0.000690

-0.041397 0.112139

-0.4:!525

19566.426910

0.004401

0.366783 0.436777 -0.782815 -0.435428 -0.004115 -0.000254

-0.6&27 2.609701 7.666709 0.478460 2.002853

VALUES

-112.3::365 0.185647 0.039841 7.438754

-0.864280 -0.024091 -0.007402

THEOREM

-5.3:;467 0.956626 1.022805

3.216990 29.374159 1041.934993

-95.5:;254 0.162013 0.030628 7.360333 66.537932 770.695025

1

-28.4:65508 0.424900 0.203151 3.305790 88.128772

114.817282 4318.944321

19.234797 498.228257

4

-1.99999965

1.188643 1.274505 5.590199 179.223726

0.005208

P

10

VALUES

-498.8:;228 0.077575 0.007053

ORB.ENERGY

30 30 40 40 50 50

AND EXPECTATION -2925.6:;768 0.018457 0.000455

P BASIS,ORBITALS

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

ENERGY

-39046.63080581

ORB.ENERGY

1s 83.256639 IS 53.885946

s 12 6 0

0.13333333333

POTENTIAL

-19523.31195830

82-l SYmETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUH8ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = B2.000000 NO.OF ELECTRONS= 81 VECTOR COUPLING COEFFICIENTS KPPO= -1.66666666667 KPPP=

of Tables

0.076828

0.469002

-0.644166 0.001972

0.857740 -0.744983 -0.468292 -0.017964 0.002176 -0.000620

0.000241

0.420483 0.253869 -0.667604 -0.522306 -0.020116

0.002179

11.124874 0.392685 0.521960 0.002111 0.028351 0.015030 -0.107798 0.113887 0.086242 -0.256554 -0.081277 0.529405 0.590276

13.775645

F BASIS,ORBITALS

AND EXPECTATION

VALUES

50 -1.487471 1.264863

-6.7::754 0.438361



0.225419 2.729230 9.074085 37.398552



1.838074 1.023067 2.337537

19.613714 -0.025000 -0.170074 0.242503

ORB.ENERGY CR>

4F 4F

-0.410768 -0.689349

15.855178 8.295492

0.209541 -0.657021 -0.502071

330

Atomic

Data and

Nuclear

Data Tables.

Vol. 26. Nos. 3/4. May/July

lS81

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

TABLES. See page

207

TABLE LEAD+ DOUBLET

NUCLEAR CHARGE = 82.000000 NO.OF ELECTRONS= 81

TOTAL ENERGY -19523.74191080 S BASIS,ORBITALS ORB.ENERGY



1s 1s 2s 2s 3s 3s 45 4s 5s 55 65 6s 6s

83.278428 53.858610 40.563614 35.541224 26.181977 21.155067 13.611105 10.715379 7.115025 4.877952 3.385516 2.268019 1.598729

P BASIS,ORBITAL ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

52.899255 37.342183 33.707290 20.943947 12.536070 9.843914 7.039270 5.008682 4.023869 2.468751 1.557938

D BASIS,ORBITALS ORB.ENERGY CR>

30 3D 4D 40 5D 5D 50

32.782470 20.868938 13.800736 9.478674 6.291552 4.018180 2.559860

Wave

Functions,

Z = 55-92

Basis-Set Expansions for

Explanations

of Tables

82-2 SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

P. TZ OUTER SHELLS

VECTOR COUPLING COEFFICIENTS KPPO= -1.66666666667 KPP2=

Atomic

D 1: 6 0

1; 4 1

5 5 0

:,

0.13333333333

POTENTIAL ENERGY -39047.40765802

AND EXPECTATION

KINETIC ENERGY 19523.66574722

VIRIAL THEOREM -2.00000390

VALUES

-2925.6::220 0.018457 0.000455 81.445946 13295.224739

-49B.a:s278 0.077576 0.007053 19.226393 1493.906842

-121.5;;017 0.194852 0.043266 7.495645 343.187612

-2B.4;;535 0.424817 0.203071 3.306553 88.168147

-5.3::366 0.955409 1.020201 1.381987 17.714850

6s -0.697911 2.609845 7.675420 0.478498 2.000324

0.917403 0.101615 -0.088734 0.076299 -0.017664 0.010361 -0.002741 0.001834 -0.000505 0.000293 -0.000138 0.000085 -0.000032

0.021851 0.580391 -0.504258 -0.778094 -0.030161 0.011201 -0.001649 0.001114 -0.000288 0.000154 -0.000071 0.000044 -0.000016

-0.005971 -0.284832 -0.457289 1.364234 0.164736 -1.427461 -0.066185 0.023588 -0.003669 0.001930 -0.000808 0.000479 -0.000176

0.001229 0.146316 0.251978 -0.724028 -0.390663 1.347862 -0.544120 -0.744923 -0.020443 0.002777 -0.001102 0.000579 -0.000199

-0.000202 -0.065152 -0.106867 0.314863 0.226166 -0.692097 0.330261 0.474313 -0.759358 -0.463407 -0.004178 -0.002582 0.000966

-0.000202 -0.020983 -0.038096 0.106612 0.072816 -0.227244 0.104553 0.177805 -0.352164 -0.080948 0.450968 0.527362 0.160768

.S AND EXPECTATION

VALUES

-479.7::260 0.065592 0.005208 19.234551 498.220303 19566.509276

-112.4;!527 0.185647 0.039840 7.438766 114.819547 4319.310272

-24.4::552 0.427910 0.207525 3.217773 29.387237 1042.432231

-3.8;!673 1.026105 1.184920 1.276957 5.614644 180.096386

6P -0.485369 3.140843 11.139957 0.392943 0.522777 13.816495

-0.111964 -0.869296 -0.026300 -0.007777 0.005933 -0.005406 0.002627 -0.001873 0.000796 -0.000239 0.000076

0.019605 0.526325 0.101660 -1.187257 -0.089153 0.051392 -0.016332 0.010123 -0.003938 0.001109 -0.000343

-0.016435 -0.247768 -0.116687 0.857003 -0.748722 -0.451957 -0.033824 0.011144 -0.004395 0.001220 -0.000369

0.008089 0.100482 0.057850 -0.388457 0.420156 0.254160 -0.555287 -0.553567 -0.098377 -0.005142 0.000140

0.002435 0.027391 0.016832 -0.109374 0.123323 0.070599 -0.186517 -0.177594 0.117695 0.575806 0.465411

AND EXPECTAT #ION VALUES 30 40 -95.6%241 -16.997415 0.162017 0.432434 0.030629 0.215236 7.360065 3.039856 66.532296 16.074162 770.583018 166.524089 -0.155910 -0.831510 -0.062756 0.014307 -0.004060 0.002005 -0.000646

0.074453 0.470699 -0.478609 -0.667909 -0.028940 0.002722 -0.000537

F BASIS,ORBITALS -1.4:;292 1.264272 1.842250 1.025556 2.352172 19.786102 -0.025275 -0.168433 0.213673 0.256300 -0.466975 -0.556537 -0.162915

331

ORB.ENERGY



4F 4F 4F

19.952931 11.611622 6.758820

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-6.8&11 0.442207 0.232078 2.723624 9.084262 37.857325 -0.145898 -0.596740 -0.376173

Data Tables,

Vol. 26, Nos. 3/4. May/July

196’

A. D. MCLEAN

and R. S. MCLEAN

Atomic WaveFunctions,Z = 55-92

Roothaan-hrtrcc-Fock

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 82-3 LEAD TRIPLET

P. DOUBLE ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NIJMER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = B2.000000 NO.OF ELECTRONS- 82

1: 6 0

1: 4 2

VECTOR COUPLING COEFFICIENTS KPPO- -0.66666666667 KPPP= -0.06666666667 TOTAL ENERGY -19523.55468668 S BASIS,ORBITALS ORB.ENERGY *R>

*l/R,

1s 83.223049 IS 53.732101

POTENTIAL ENERGY -39047.06835036

AND EXPECTATION -2925.3:;774 0.018457 0.000455

81.445945 13295.146246

25 25 35 3s 45 45

40.354096 34.898035 23.107336 21.536937 14.252230 10.838270

5s 65 6s

4.717674 6.949638 2.986005 1.761254

-0.000357 0.000173 -0.000050 0.000017

P BASIS.ORBITALS ORB.ENERGY

*l/R**3> 2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

52.292431 37.139466 34.033834 20.865364 12.545373 9.585474 6.715531 4.441739 2.576482 1.451985

D BASISJJRBITALS ORB.ENERGY


30 30 40 4D 5D 5D

32.556167 20.761312 13.584379 9.253086 5.656503 3.228763

19.226708 1493.949596

EfZ&!

AND EXPECTATION -479.4&02 0.065591 0.005208 19.234795 498.228154 19566.380735 -0.123390

-0.861881 -0.021915 -i . yD7;; -01003323 O.WlO91 -0.000453 0.000115 -0.000042

-D:601597 -0.689587 -0.051269 0.039978 -0.W1808 0.000936 -EE% -O:ODOO25 O.WGOO9

-121.1::639 0.194855 0.043267 7.495557 343.168867

-28.1::891 0.424904 0.203155 3.305745 88.133172

-0.005295 -0.287130 -0.369772

0.002072 0.145202 0.249767 -0.747781 -1.388742 2.398780 -0.471072 -0.844740 -0.019375 0.002476 -0.000615 0.000199

-0.000346 -0.064964 -0.104987 0.324500 0.839536 -1.337801 0.308952 0.503904 -0.810711 -0.403200 -0.001275 -0.000766

-3.5!!224

-0.2!!465 3.409171 13.268941 0.363110 0.432475 11.083022

1.300250 0.655653 -1.936942 -0.064717 0.015667 -0.002063

0.000980 -0.000256 0.000085

-5.0::907 0.956740 1.023086

1.379634 17.642392

-0.4!:781 2.725436 8.433333 0.459375 1.813306 -0.000542 -0.019338 -0.041220 0.111240

0.229403 -0.385027 8%:: -0 1373970 -0.000696

0.637676 0.476927

VALUES

-24.1:!068 0.428001 0.207612

-112.0~~154 0.185647 0.039840 7.438769 114.817432 4318.924443

3.217001 29.374045 1041.914566

5.593759 179.386893

0.021885 0.529379 0.088298

-0.018917 -0.246378 -0.110153

0.009754 0.098330 0.056310

0.001811 0.025769 0.012564

-0.388391

-0.095830 0.105664 0.074433 1;. m3~~

-0.070357 0.033122 -po;oo~~

-1.183941

0.855195 -0.781198 -0.435921 -0.013908 0.001421

-0:000618 o.wo221

-KlE~ .

AND EXPECTATION VALUES 3D 4D -95.285987 -16.680732 0.162012 0.432537 0.030628 0.215329 7.360351 3.038883 66.537160 16.065042 770.640091 166.449397 -0.163174 -0.828820 -0.055672 0.011059 -0.002107 0.000670

VIRIAL THEOREM -2.00000210

ENERGY

VALUES

-498.5&302 0.077575 0.007053

0.921070 0.096647 -0.072977 0.060502 -0.042868 0.037696 -0.003012 0.001563

KINETIC

19523.51366368

0.078961 0.466993 -0.527536 -0.630655 -0.016909 0.001698

1.027536

1.188244 1.274800

0.448544 0.220446 -0.705473 -0.483129 -0.013900

0.001368

0:561227 0.569475

F BASIS,ORBITALS 5D -1.208958 1.267560

ORB.ENERGY

1.847877 1.021550 2.331634 19.557710



-0.025625 -0.169348 0.250021 0.199540 -0.667299 -0.491386

332



4F 4F

15.849977

8.293127

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-6.5::282 0.438384 0.225450 2.729131 9.073367 37.392949 -0.411142 -0.689005

Data Tables.

Vol. 26, Nos. 3/4, May/July

1W

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 82-4 LEAD TRIPLET

P. TZ OUTER SHELLS

SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 82.000000 NO.OF ELECTRONS= 82

s 13

P 11

8

z

0 : : 0

i

VECTOR COUPLING COEFFICIENTS KPPO= -0.66666666667 KPPS= -0.06666666667 TOTAL ENERGY -19523.98740608 S BASIS,ORBITALS ORB.ENERGY CR>

4**2>

IS 1s 25 2s 35 35 45 4s 5s SS 65 6s 6s

83.278328 53.158579 41.135581 35.379245 26.673054 21.255731 14.122983 11.051804 7.288646 5.092601 3.528444 2.301999 1.496573

P BASIS,ORBITALS ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

53.870865 37.793053 33.443498 21.000639 12.697316 10.120907 7.200755 4.984018 3.638472 2.197273 1.314366

0 BASIS,ORBITALS ORB.ENERGY
4**2>

30 30 40 40 50 50 50

33.311396 21.046784 14.108076 9.706555 6.380659 4.089325 2.538299

POTENTIAL ENERGY -39047.96277193

AND EXPECTATION

KINETIC ENERGY 19523.97536585

VIRIAL THEOREM -2.00000062

VALUES

-2925.3::874 0.018457 0.000455 81.445917 13295.209789

-498.5%85 0.077576 0.007053 19.226381 1493.925120

3s -121.235136 0.194853 0.043266 7.495605 343.190051

-28.2:;066 0.424823 0.203077 3.306513 88.161805

-5.0::311 0.955504 1.020433 1.381845 17.710865

-0.4:;017 2.726681 8.457979 0.459433 1.810815

0.917683 0.103080 -0.085446 0.071755 -0.018415 0.010420 -0.002899 0.001836 -0.000506 0.000293 -0.000118 0.000061 -0.000020

0.023577 0.588527 -0.502766 -0.792540 -0.025853 0.008484 -0.001306 0.000867 -0.000225 0.000118 -0.000047 0.000024 -0.000008

-0.007121 -0.288230 -0.342260 1.247656 0.185069 -1.434270 -0.070769 0.021322 -0.003114 0.001637 -0.000569 0.000279 -0.000091

0.001193 0.149270 0.171597 -0.637087 -0.400228 1.342450 -0.379222 -0.897566 -0.031195 0.005763 -0.001871 0.000842 -0.000260

-0.000393 -0.066064 -0.075235 0.280951 0.220999 -0.678271 0.214142 0.588015 -0.678022 -0.535443 -0.019786 0.001354 -0.000347

-0.000224 -0.020247 -0.025509 0.089742 0.067908 -0.211630 0.062030 0.204656 -0.296681 -0.128482 0.386088 0.564923 0.221290

-24.1:;510 0.427907 0.207522 3.217849 29.389104 1042.531340

5P -3.609480 1.025923 1.184533 1.277217 5.616568 180.129641

-0.2!!563 3.415314 13.375178 0.363304 0.433890 11.148099

-0.013108 -0.246768 -0.127294 0.861965 -0.660265 -0.534592 -0.037124 0.007867 -0.002636 0.000899 -0.000276

0.006212 0.101152 0.061205 -0.389399 0.358699 0.321609 -0.524107 -0.623717 -0.070410 0.000369 -0.000707

0.001731 0.024737 0.016031 -0.098553 0.095084 0.080706 -0.158585 -0.172215 0.179336 0.601767 0.407266

AN0 EXPECTATION -479.4::270 0.065592 0.005208 19.234555 498.219695 19566.514594

VALUES

-112.1;!8D6 0.185647 0.039840 7 -438763 114.818980 4319.146907

-0.094297 -0.874437 -0.041624 -0.005800 0.004512 -0.003903 0.001447 -0.000821 0.000308 -0.000114 0.000037 AND EXPECTATION

0.014412 0.521163 0.120288 -1.192075 -0.093789 0.052124 -0.012509 0.006111 -0.002073 0.000732 -0.000233 VALUES

F BASIS,ORBITALS

-95.3::363 0.162018 0.030629 7.360022 66.535048 770.776394

-16.7::197 0.432435 0.215239 3.039938 16.074968 166.520929

50 -1.219336 1.267337 1.854045 1.023953 2.346031 19.726341

-0.142079 -0.838917 -0.070539 0.015293 -0.004245 0.002072 -0.000637

0.066506 0.476741 -0.418079 -0.718054 -0.040071 0.005769 -0.001340

-0.022445 -0.170350 0.186772 0.281548 -0.438602 -0.575310 -0.174686

333

ORB.ENERGY



4F 4F 4F

19.955886 11.6135UO 6.759385

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-6.5::906 0.442214 0.232086 2.723594 9.084085 37.856339 -0.145777 -0.596685 -0.376353

Data Tables,

Vol. 26. Nos. ‘.U4, May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Ha&e-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE LEAD SINGLET

82-5

D. DOUBLE ZETA

SYMETRY SPECIES NIMER OF BASIS FUNCTIONS= NWER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 82.000000 NO.OF ELECTRONS= 82 VECTOR COUPLING COEFFICIENTS KPPO= -0.66666666667 KPPP= TOTAL ENERGY S BASIS,ORBITALS DRB.ENERGY




IS 1s

83.262962 54.010883

2s 2s 3s 3s

40.369852 35.326417 24.330949 21.312657

45

14.011982 10.799519 6.971191

4s

5s 5s 6s 65

4.743093 2.992392

1.764226

P BASIS.ORBITALS ORB.ENERGY



2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

52.763829 37.356762 33.853684 20.889928 12.573243 9.655249 6.722733 4.444819 2.558693

1.405493

D BASIS.ORBITALS ORB.ENERGY

30 30 40 4D 50 5D

ENERGY

-39047.05298852

AND EXPECTATION -292&f6;

13295.239004

-498.5::311

0.918439 0.099691

0.021343 0.578926 -0.538754 -0.744718 -0.036946 0.021974

-E%: -D:O24535 0.018642 -0.002847 0.001613 -0.000370 O.ODO178 -0.OOOD51

-0.DO19W O.WlO66 -:%:z -O:ODOO28

o.ODW17

0.000010

AND EXPECTATION 2P

19566.808716

-112.073704 0.185647 0.039840 7.438784

114.817936 4318.939626

-0.113873

0.019129

-0.865585 -0.028715 -0.W7080 0.004078 -0.003162 0.001005 -0.DOO416 0.000102 -0.000036

0.527087

AND EXPECTATION -95.2;:515 0.162013 0.030628 7.360350 66.538294 770.707149

THEOREM

-1.99999947

0.194855 ;%K 3431175203 -0.005464

-0.284591 -0.454654 1.372168

0.286910 -1.559647

-28.1::704 0.424904 D.203155 3.305746 88.131043

-5.0::754 0.956740 1.023083

0.001773 0.144642 0.282668 -0.769225 -0.661470 1.649545

-0.000181 -0.064774 -0.117170

1.379638 17.642278

-0 *490221 -0.814247 -0.019533

-$lWBl;; .

0.002518 -0.000628 0.000205

-0.4:;793 2.720741 8.403737 0.460245

1.822582 -0.000507

0.331011

0.017400 -00.oo~nm~

-0.063504

0.400684 -0.885308 0.317244 0.4BB546 -0.802430 -0.412244 -0.002118 -0.000590

EE 3: 216999 29.373897

1041.892351 -0.016771 -0.246887

-3.6:!028 1.027687 1.188675

-0.2E905 3.481121

1.274640 5.592271 179.328311

0.357556 0.422023

0.008685 0.098899 0.057954

0.097061 -1.186243

-0.114431 0.857122

-0.072604 0.034382 -yJo;Do;~

-0.764045 -0.451185 -yDm;

0.438720 0.229928 -0.703069 -0.485624

-o:oDo599 O.OW208

-0:000440

-0.013929

0.000169

-0.019308 -0.046171 0.114667 0.108984 -0.261252 0.085142 0.184736 -0.372589 -; mm; 0:476652

-16.6;576 0.432533 0.215325 3.038934 16.065536 166.453325 0.076452 0.469060

-0.057761

-0.514620

0.011542 -0.002205 0.000706

-0.642017

-0.018292 O.Wl9Bl

13.912030 10.809300 :-Et! 0:012633 -0.094604 0.100569

-0.389188

0.077762 -0.250105 -0.034382 0.566215 0.573043

O.WllO6 F BASIS,ORBITALS

VALUES

13.644091 3.239052

-121.1;:232

-24.1:!852 -47y:M;f O:W6208 19.234795 498.230014

VIRIAL

VALUES 3P

-0.158754 -0.831690

5.671409

ENERGY

0.007053

19.226711 1493.943055

32.712987 20.812486 9.299720

KINETIC

19523.53171417

VALUES

0.077575 o:ODo455 81.445975

1: 4 2

0.17333333333

POTENTIAL

-19523.52127445

1; 6 0

-; .;;&i

ORB.ENERGY xR> 4**2> *

1: 846356 1 .D21757 2.332438

19.565301 y;m;

4F 4F

15.851540 8.293833

AND EXPECTATION

VALUES

-6.5:;107 0.438378 0.225442

2.729154 9.073540 37.394378 -0.411026

-0.689111

i%z: -0: 663960 -0.495286

334

Atomic

Data and Nuclear

Data Tables.

Vol. 26, Nos. 3f4. May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothsan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

of Tables

TABLE 82-6 LEAD SINGLET

SYMIETRY SPECIES NUH8ER OF BASIS FUNCTIONS= NUR8ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

S. DOUBLE ZETA

NUCLEAR CHARGE = 82.000000 NO.OF ELECTRONS= 82 VECTOR COUPLING COEFFICIENTS KPPO= -0.66666666667 KPPS= TOTAL ENERGY S BASIS,ORBITALS OR&ENERGY

4+*2>

1s 83.231473 1s 53.683241 2s 2s 3s 3s 4s 4s 5s 5s 6s 6s

40.377757

34.919316 24.163806 21.251089 14.107342

10.818816 6.962016 4.731411 2.986904 1.762614

P BASIS,ORBITALS ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

52.192787 37.075029

33.938818 20.865481

12.559433 9.594675

6.689196 4.412537 2.508657

1.325030

0 BASIS,ORBITALS ORB.ENERGY

30 30 40 z: 40

32.607420 20.778196

13.609531 ;.;&B; 31239343

ENERGY

-39046.93554665

AND EXPECTATION

-498.5%782 0.077575 0.007053

81.445947 13295.161679

19.226711 1493.952003

-0.075636

0.063259 -0.025320

0.019461 -0.002846

0.001559 -0.000356 0.000172 -0.OOW49 0.000017

0.022308 0.582402 -0.600508 -0.690744

-0.031031 0.018890 -0.001537 0.000852 -0.000185 O.DWO80 -0.000023 O.OWOO8

AND EXPECTATION VALUES 3P 2P -479.469380 -112.087146 0.065591 0.185647 0.005208 0.039840 19.234795 7.438762 498.227746 114.816936

KINETIC

3s -121.198689 0.194855 0.043267 7.495553

343.171599 -0.005487 -0.287154 -0.370009

1.299794 0.240124 -1.523129 -0.062109 0.015990 -0.002030 0.000949 -0.000243 0.000081

-24.1:!163 0.428003 0.207613

19566.288190

4318.859039

-0.125559 -0.861893 -0.019475

0.022201 0.531162 0.086156

-0.018963 -0.247529 -0.109388

0.001043 -0.000424 0.000098 -0.000033

-1.184122 -0.069865 0.032445

-0.006950 0.002489 -0.000529 0.000174

AND EXPECTATION VALUES 30 40 -95.306995 -16.701909 0.162013 0.432536 0.030628 0.215327 7.360344 3.038910 66.537481 16.065292 770.662854 166.450507

-0.161721 -0.829745 -0.056347

0.011181 -0.002134 0.000679

ENERGY

F

6

2

:

ii

i

VIRIAL THEOREM -2.00000052

19523.46267671

3.216987 29.373678 1041.880262

-0.007643 0.004236 -0.003261

0

VALUES

-2925.3&90 0.018457 0.000455

0.920564 0.097491

P

10

0.53333333333

POTENTIAL

-19523.47286993

1; 6 0

0.078103 0.467767 -0.522349 -0.635298 -0.017468

0.001793

0.856052 -0.776977 -0.440716 -0.013576 0.001308 -0.000315 0.000126

5s -5.057922 0.956730

-28.1;:052 0.424904 0.203155 3.305750 88.130586

17.642343

0.001822 0.145874 0.238450

-0.000201 -0.065329 -0.098268

1.023059 1.379649

-0.732691 -0.653791 1.652812 -0.480984 -0-827900 -0.019558 0.002524 -0.000629 0.000205

0.315539 0.402890 -0.893465 0.312629 0.495727 -0.806147 -0.408293 -0.001652 -0.000679

1.189225 1.274457 5.590947 179.291649 0.009833 0.098650 0.056240

-0.389001 0.447721

-0.169621

0.645191 0.469414

0.001515 -0.092182 0.098804 0.076968 -0.254288

-0.019122 0.579463 0.571368 AND EXPECTATION



-6.5!:468 0.438369 0.225429



9.073844 37.396817

ORB.ENERGY

4F 4F

Oh87609 -0.375821 -0.002776

0.025573 0.011455

F BASIS.ORBITALS

-0.025363

0.108858 -00. mm;;

10.371281

-0.473848 -0.012518 o.ow505

2.333338 19.573999

-0.019567 -0.039871 0.109835

3.606253 15.082138 0.348568 0.405351

0.219888 -0.714492

1.845187 1.021980

-0.000514

-0.lE914

-3.6:;087 1.027877

-1.2::776 1.266815

-0.4:;317 2.712713 8.353794 0.461737 1.838647

15.853822 8.294839

VALUES

2.729195

-0.410864

-0.689261

0.247473 0.202832 -0.664493 -0.494396

335

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Nos. 314, May/July

198’

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

TABLES.

Atomic Wave Functions. Z = 55-92

Basis-Set Expansions

Seepage 207for Explanations of Tables

TABLE 83-1 BISMUTH+

TRIPLET

P. DOUBLE

ZETA

SYNMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = B3.OWDOO NO.OF ELECTRONS= 82

1:

1:

6 0

t

VECTOR COUPLING COEFFICIENTS KPPO= -0.66666666667 KPPP- -0.06666666667 TOTAL ENERGY -20094.85024669 S BASIS.ORBITALS ORB.ENERGY CR>



IS IS

84.270754 54.257269

2s 25 3s 35 4s 4S 5s 5s 65 65

41.139830 35.758687 26.553722 21.404823

13.720392 10.858813 7.217724

4.990821 3.265494 2.043530

P BASIS,ORBITALS ORB.ENERGY CR>

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

53.058414

AND EXPECTATION -3OW.4::696 0.018233 o.OW444 82.445273

0.919006 O.lW115

0.022151 0.584412 -p&2;;“8;

0.010067 -0.02652 0.001765

-O:W1269

0.141200 -1.413560 -;.y;f

O.DWB70 -0.000206

-p;;;

-0.OOW27

0.000010

AND EXPECTATION -493.7::303 0.064749 0.005075

0.183036 0.038726 7.545414

118.093140 4500.597520

AND EXPECTATION

0.021324 0.528575 0.093520

-1 .lB6229 -0.074671 0.037902

-0.W9103 0.003441

-0.000892 0.000329

68.490913 804.532195

16.693405 175.715947

-0.158439 -0.831433

0.076336 0.473288 -0.505880 -0.650776

50

21.132185 13.922662 9.544101 5.911410

50

3.465992

-0.058029

0.011633 -0.002243

o.wo719

THEOREM

-1.99999952

-29&4B

-5.7:;057

0.417973 0.196562 3.362944

0.931047 0.968065 1.420345

91.238450

18.784705

0.001496 0.147642

-0.000136 -0.066939

0.230820 -0.711027

-0.095101 0.308575 0.225759 -0.703477 0.359987

-0.371976 1.339841 -0.572958 -0.719458 -0.019265 0.002392

0.459178 -0.783924 -0.440718

-0.000635 0.000213

-0.003826 -0.000433

-0.5::817

3.275003 30.430395

-4.2:!956 0.995783 1.114403 1.317551 5.989022

1094.563243

195.478442

-0:000406 o.OOD137

-25.6%09 0.420639

0.200502

-0.018798 -0.246811 -0.114003 0.861200 -0.794902 -0.420839 -0.016244 0.001940 -0.000576 0.000231

VALUES

33.130310

VIRIAL

-0.8::234 2.450789 6.747255

0.510913 2.339623 -0.000360 -0.022381 -0.039495 0.114303 0.072340

-0.239113 0.113916 0.191405 -0.401090 -0.044859 0.636888 0.477198

VALUES

-116.3::397

19.482865 511.109258 20326.796390

1.325188

o.oow92

-2Ef -poops .

4**2>

30

-0.287152 -0.407681

-0.017493

-18.OEB81 0.424056 0.206885 3.099507

30

-0.006133

18 ay;;

-99.3;:6B4 0.159625 0.029725 7.468578



-125.6:;079 0.192189 0.042090 7.601469 352.912646

-0.084643 0.072141

0.000169 -0.000064

ORB.ENERGY

-513.1%27 0.076594 0.006875

19.474014 1532.483778

2.911034 1.777982

12.700159

KINETIC ENERGY 20094.85995957

VALUES

13623.173295

9.775640 7.022123 4.731638

34.513748 21.185825

ENERGY

-40189.71020626

-0.120140 -0.863432 -0.023689 -0.007580 0.004634 -0.003814 0.001357 -0.000589

37.692514

0 BASIS.ORBITALS

40 40

POTENTIAL

-0.019162 0.002057

2.888485 9.389493 0.428773 0.638969 17.507323

0.009564 0.101047 0.058248 -0.397727 0.455993 0.239063 -0.672646 -0.523969 -0.018870 0.001843

0.002512 0.031001 0.016760

-0.119387 0.134143 0.089940 -0.284110 -0.090048 0.565300 0.553160

F BASIS,ORBITALS -1.7::526 1.203175 1.657143

ORB.ENERGY CR>

1.075927 2.586171 22.307099


-0.025878 -0.178071 0.248245 0.226994 -0.666646 -0.492520

336




16.207226 8.549985

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-7.6::519 0.426779

0.213314 2.797871 9.518178 40.077992 -0.407548 -0.690043

Data Tables,

Vol. 26, Nos. 3/4, May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE BISMUTH+

TRIPLET

P. TZ OUTER SHELLS

NUCLEAR CHARGE = 83.000000 NO.OF ELECTRONS= 82

83-2 SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

1: 6 0

1: 42

D

5

0:

i

VECTOR COUPLING COEFFICIENTS KPPO= -0.66666666667 KPPP= -0.06666666667 TOTAL ENERGY -20095.26101308 S BASIS,ORBITALS ORB.ENERGY



1s

84.277374 54.280618 41.152208 35.826774 26.661166 21.443262 13.757297 10.907915 7.267375 5.005458 3.530106 2.387613 1.699031

P BASIS,ORBITALS ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

53.877482 37.988972 34.153003 21.263318 12.745248 10.106571 7.304574 5.086246 3.666089 2.464988 1.633629

D BASIS,ORBITALS ORB.ENERGY xR>

WR**3> 3D 3D 4D 4D 5D 50 5D

33.414194 21.259583 14.178435 9.799236 6.485784 4.188444 2.694127

POTENTIAL ENERQY -40190.46880009

AND EXPECTATION

KINETIC ENERGY 20095.20778701

VIRIAL THEOREM -2.00000265

VALUES

-3000.4::160 0.018233 0.000444 82.445259 13623.174284

-513.1:;881 0.076595 0.006876 19.473695 1532.438399

3s -125.702667 0.192187 0.042089 7.601570 352.921193

-29.8::057 0.417901 0.196493 3.363639 91.274335

-5.7;:924 0.930013 0.965922 1.422307 18.847435

-0.8:;826 2.450781 6.752352 0.510943 2.337013

0.918559 0.100709 -0.086677 0.074207 -0.017855 0.010263 -0.002863 0.001964 -0.000545 0.000325 -0.000157 0.000096 -0.000035

0.022094 0.584130 -0.529735 -0.758448 -0.026965 0.009542 -0.001423 0.000996 -0.000261 0.000142 -0.000067 0.000041 -0.000015

-0.006078 -0.287073 -0.414707 1.328913 0.154008 -1.421536 -0.067624 0.025451 -0.003982 0.002145 -0.000926 0.000543 -0.000196

0.001302 0.147949 0.229497 -0.706662 -0.380436 1.343573 -0.552981 -0.736851 -0.020835 0.003006 -0.001162 0.000617 -0.000206

-0.000243 -0.066810 -0.098504 0.311746 0.224106 -0.699827 0.337859 0.484623 -0.777337 -0.454298 0.001065 -0.004571 0.001525

-0.000173 -0.022709 -0.035911 0.109457 0.077317 -0.243126 0.113976 0.190121 -0.379649

AND EXPECTATION

VALUES

-493.7::931 0.064750 0.005075 19.482625 511.102106 20327.077712

-116.4:!309 0.183035 0.038725 7.545453 118.095825 4500.894776

-25.7::770 0.420555 0.200423 3.275742 30.443259 1095.073401

-4.2:;932 0.994423 1.111381 1.319763 6.011389 196.265116

6P -0.566468 2.888883 9.405060 0.428930 0.639434 17.531510

-0.105283 -0.871643 -0.031317 -0.007299 0.005722 -0.005153 0.002109 -0.001236 0.000555 -0.000284 0.000089

0.017711 0.525138 0.109180 -1.190245 -0.091316 0.052804 -0.014124 0.007105 -0.002870 0.001402 -0.000432

-0.015562 -0.248152 -0.122032 0.864254 -0.738202 -0.462095 -0.033532 0.007894 -0.003208 0.001555 -0.000469

0.007656 0.102989 0.060769 -0.398714 0.413275 0.285655 -0.556054 -0.608213 -0.058468 0.003269 -0.001364

0.002317 0.030709 0.018529 -0.120617 0.126460 0.094613 -0.219651 -0.178490 0.205488 0.577971 0.367907

AND EXPECTATION

-zg:i D:518224 0.142573

-99.3:!716 0.159629 0.029726 7.468332 60 * 406904 804.500589

VALUES 4D -18.115674 0.423971 0.206810 3.100346 16.701334 175.780441

-1.7::105 1.202430 1.659138 1.078263 2.600305 22.475398

-0.149909 -0.834632 -0.065916 0.014801 -0.004127 0.002083 -0.000666

0.071189 0.477086 -0.449309 -0.693743 -0.033574 0.004399 -0.000972

-0.024985 -0.177493 0.209633 0.281277 -0.478196 -0.562807 -0.142153

F BASIS,ORBITALS

337

ORB.ENERGY CR>

4**2>

4F 4F 4F

20.382393 11.920034 7.007671

Atomic

Data and Nuclear

AND EXPECTATION 4F -7.705435 0.430189 0.219066 2.792675 9.528840 40.543970

VALUES

-0.143041 -0.595446 -0.376677

Data Tables,

Vol. 26, NOS. 3/4, May/July

199

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartrec-Fock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 83-3 BISMUTH

QUARTET

S. DOUBLE ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 83.000000 NO-OF ELECTRONS= 83

P 1; 6 0

10 i

VECibk COUPLING COEFFICIENTS KPPO= -0.33333333333 KPPP= -0.13333333333 TOTAL ENERGY

POTENTIAL

-20095.15459190 S BASIS,ORBITALS Mf.ENERGY





1s 84.261769 1s 54.955832 25 2s 35 3s 4s 4s 5s 5s 6s 6s

40.325206 35.805324 25.708874 21.379859

13.946188 10.922448 7.162008

4.931372 3.166212

1.897829

P BASIS,ORBITALS ORB.ENERGY

2P 2P 3P 3P 4~ 4p 5P 5P 6P 6P

53.539959 37.946280 34.417523

21.197661 12.708488 9.787474 6.930476 4.651741 2.771054 1.603811

0 BASIS,ORBITALS ORB.ENERGY

4**2>

30 30

40 40 50 50

33.213831

21.155497 13.912405 9.538547

5.884068 3.433602

ENERGY

-40190.30842972

AND EXPECTATION 1s

-3OOf#;;;~ 0:000444 82.445257

13623.138079

2s 0.006875

19.474001 1532.462650

0.919223

0.020356 0.576701

-0.091103

-0.594851

o.oao202 -0.019154 0.012408 -0.002722 0.001683 -0.000398

-0.682023 -0.033164 0.015274 -0.001953 0.001200 -0.000268

0.000193

0.000120

-0.000055

-0.000033

0.000019

0.000011

AND EXPECTATION VALUES 2P 3P -493.417953 -116.077219 0.064749 0.183035 0.005075 0.038726 19.482862 7.545439

511 .llOlB9 20327.068688

118.093485 4500.525505

-0.110437 -0.865744 -0.032373 -0.006851

0.004129 -0.003315

0.001121 -0.000478 0.000124

-0.000045 AND EXPECTATION -99.oE422

0.159625 0.029725 7.468593

68.491686 804.570132

-0.156225 -0.833126 -0.058962 0.012060 -0.002326 0.000748

ENERGY

VIRIAL

THEOREM

-2.00000004

VALUES

-512.808311 0.076594

0.098072

KINETIC

20095.15383782

0.018354 0.525631 0.102142

-1.188191 -0.074435 0.037040 -0.ooa440 o.w3151 -0.000745

0.000266

3s -125.347676 0.192190 0.042090

7.601455 352.896198

3.362899 91.235467

-0.004314 -0.285123

0.000922 0.145922 0.327264

-0.547517 1.471526

-0.816158

0.129136

-0.415179 1.403625 -0.536470 -0.764810 -0.019180 0.002412 -0.000575 0.000193

-1.413337

-0.061104 0.019459 -0.002534

0.001163 -0.000295

0.000096

0.075267 0 -473854 -0.506670 -0.649701 -0.018920 0.002087

5s -5.480255 0.931170 0.968361 1.420146 18.778109

-0.5:;442 2.542763 7.314661

0.000158 -0.066211

-0.000345 -0.020990 -0.055441

-0.137100 0.354703 0.259562 -0.749384 0.344103 0.477884 -0.803808 -0.418290 -0.002187 -0.000709

0.493288 2.146957

0.128833

0.075738 -0.238857 0.100229 0.192123 -0.396646 -0.017598 0.654124 0.463260

4P

-25.398265 0.420634 0.200497 3.275036 30.430704 1094.542753 -0.016671 -0.246717 -0.117856 0.862432 -0.790320

-0.425636 -0.015869 0.001977 -0.000518 0.000194

VALUES

-17.7::760 0.424059 0.206888 3.099474 16.693169 175.720992

-29.5iS468 0.417978 0.196566

-3.9;;116 0.995502 1.113712

1.317944 5.993273 195.655839

-0.3K995 3.079294 10.776202 0.402843 0.549387 14.712433

0.001909

0.008795 0.100766

0.060505 -0.399270 0.459975 0.229664 -0.700773 -0.493655 -0.014019 0.001486

0.028723 0.015445 -0.109204 0.121082 0.083953 -0.277151

-0.054314 0.587305 0.540070

F BASIS.ORBITALS -1.4::991

ORB.ENERGY CR>

1.205426 1.664750 1.074465





2.580098 22.247854

-0.025403 -0.178194

4F 4F

16.201156 8.546907

AND EXPECTATION

VALUES

-7.3::348 0.426812 0.213357 2.797730

9.517226 40.071042 -0.407998 -0.689638

0.249326 0.223972

-0.674565 -0.484731

338

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Nos. 314. May/July

1991

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

TABLES. See page

Atomic

Wave

Functions,

Z = 55-92

Basis-Set Expansions

207 for

Explanations

of Tables

TABLE 83-4 BISMUTH

QUARTET S. TZ OUTER SHELLS

NUCLEAR CHARGE = 83.000000 NO.OF ELECTRONS= 83

SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

D 1: 6 0

1; :

: : 0

i

VECTOR COUPLING COEFFICIENTS KPPO= -0.33333333333 KPPP= -0.13333333333 TOTAL ENERGY -20095.56702035 S BASIS,ORBITALS ORB.ENERGY

4**2>

84.331071 54.592183 41.492275 36.666840 27.945639 21.493017 13.623543 11.001042 7.509831 5.299114 3.690165 2.446678 1.616082 P BASIS,ORBITALS ORB.ENERGY



2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

53.607430 38.041345 34.837572 21.186009 12.630586 9.716266 7.041317 4.785594 3.164937 2.029521 1.312771

D BASIS,ORBITALS ORB.ENERGY



3D 3D 4D 4D 5D 5D 50

33.732757 21.372651 14.389874 9.962712 6.635279 4.328639 2.722223

POTENTIAL ENERGY -40191.14380498

AND EXPECTATION

KINETIC ENERGY 20095.57678463

VIRIAL THEOREM -1.99999951

VALUES

-3DOO.l:i678 0.018233 0.000444 82.445249 13623.232383

-512.8&87 0.076596 0.006876 19.473677 1532.433367

3s -125.401628 0.192188 0.042089 7.601542 352.925497

-29.5::629 0.417909 0.196501 3.363571 91.266222

-5.4:;625 0.930126 0.966188 1.422126 18.842050

-0.5::618 2.543475 7.329787 0.493344 2.144852

0.914834 0.105332 -0.100141 0.087145 -0.016124 0.007853 -0.002907 0.002173 -0.000614 0.000345 -0.000136 0.000071 -0.000023

0.021340 0.580540 -0.374272 -0.900656 -0.035466 0.009107 -0.001857 0.001395 -0.000369 0.000191 -0.000074 0.000038 -0.000012

-0.006571 -0.283672 -0.525854 1.407180 0.187457 -1.421026 -0.076043 0.032916 -0.005257 0.002621 -0.000908 0.000451 -0.000145

0.000781 0.147662 0.253830 -0.704655 -0.356047 1.280638 -0.532288 -0.740936 -0.027372 0.004288 -0.001405 0.000653 -0.000192

-0.000173 -0.066365 -0.110796 0.312239 0.198420 -0.653029 0.303448 0.518336 -0.672378 -0.552104 -0.020583 0.001580 -0.000473

-0.000134 -0.021585 -0.038282 0.104659 0.065509 -0.216926 0.095544 0.195799 -0.315239 -0.149134 0.405973 0.559891 0.206274

-493.4:;564 0.064750 0.005075 19.482625 511.100207 20326.652048

VALUES 3P -116.130469 0.183035 0.038726 7.545434 118.094694 4500.788144

-25.4!:784 0.420553 0.200421 3.275741 30.443534 1095.138804

5P -3.993569 0.994155 1.110717 1.320151 6.016014 196.491162

-0.3;:053 3.084621 10.856562 0.402894 0.550181 14.755928

-0.109114 -0.862654 -0.037001 -0.007141 0.004619 -0.003961 0.001581 -0.000786 0.000308 -0.000172 0.000061

0.019256 0.520198 0.104836 -1.186136 -0.076529 0.040827 -0.011041 0.004753 -0.001686 0.000910 -0.000320

-0.017879 -0.242363 -0.118191 0.858461 -0.819806 -0.393783 -0.018068 0.003096 -0.001254 0.000699 -0.000246

0.009246 0.099276 0.060054 -0.397234 0.471971 0.223668 -0.662539 -0.528002 -0.024709 0.002002 -0.000575

0.002502 0.027265 0.016607 -0.109962 0.131911 0.070380 -0.243478 -0.109114 0.371307 0.566771 0.225276

-99.052781 0.159629 0.029726 7.468305 68.488274 804.603784

VALUES 4D -17.815444 0.423978 0.206818 3.100340 16.701217 175.769079

50 -1.476138 1.205031 1.668424 1.076672 2.593697 22.411299

-0.141670 -0.838553 -0.071231 0.015656 -0.004402 0.002153 -0.000642

0.066447 0.480363 -0.407817 -0.726600 -0.042436 0.006133 -0.001345

-0.023314 -0.178178 0.188802 0.301860 -0.431256 -0.586465 -0.168752

AND EXPECTATION

AND EXPECTATION

37

F BASIS,ORBITALS

339

ORB.ENERGY

WR**2>

4F 4F 4F

20.646994 12.073126 7.077277

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-7.4:;247 0.430147 0.218979 2.792757 9.529624 40.555682 -0.133967 -0.589925 -0.390948

Data Tables,

Vol. 26. Nos. 3/4. May/July

193

A. D. MCLEAN

and

R. S. MCLEAN

Rootbaan-Hartree-Fock

TABLES.

Atomic Wave Functions, 2 = 55-92

Basis-Set Expansions

See page 207 for Explanations

of Tables

TABLE 83-5 BISMUTH

DOUBLET

0.

DOUBLE ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUM8ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 83.000000 NO.OF ELECTRONS= 83 VECTOR COUPLING COEFFICIENTS KPPO- -0.33333333333 KPPP= TOTAL ENERGY S BASIS,ORBITALS ORB.ENERGY

IS

84.247223

1S 54.514671 25 25 3S 3S 4s IS 55 5S

6S 65

40.620286 35.453460 25.693409 21.341048

13.9’24952 10.899930 7.133065 4.897480

3.151591 1.889884

P BASIS,ORBITALS ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

53.267549 37.927585 35.027574 21.148636 12.594955 9.516995 6.870999 4.602454 2.740529

1.553154

0 BASIS,ORBITALS ORB.ENERGY



30 30 40 4D 50 50

ENERGY

-40190.16109263

AND EXPECTATION -3DW.l:;744 0.018233 0.000444 82.445259

13623.127092

0.076594 0.006875

19.474000 1532.474756 0.021588

0.097449

0.581370 -0.619398

-0.082504 0.071081

-0.667285

-0.019310

-0.026974

0.012434 -0.002727 0.001680 -0.000395

0.012153

-0.001498 0.000938 -0.000212

0.000192

0. oooo94

-0.000055

0.000009

AND EXPECTATION

0:038726 7.545417

118.093223 4500.608330

-0.115329 -0.858635 -0.034502 -0.007178 0.004085 -0.003322 0.001232 -0.000511

o.ow129 -0.OWO46 AND EXPECTATION

0.159625 0.029725 7.468595

68.490388 804.490978

33.036087

-0.161075

21.099229

-0.829940

13.850312 9.490772 5.873132 3.428831

-0.056713 0.011534 -0.002222 0.000710

VIRIAL

THEOREM

-2.OOOW175

0.192190 0.042090 7.601460 352.901275 -0.w5010 -0.287264 -0.422290 1.354624 0.107351

-1.397882 -0.059733 0.018875 -0.002419 0.001112 -X-EC .

-29.5::280 0.417977

-5.4::677

0.931158 0.968333 1.420165

0.196566 3.362900

91.237053

18.778653

0.001330 0.146920

0.000038 -0.066785 -0.106113 0.325623 0.253757 -; . mm;;

0.258450 -0.752223 -0.398435

1.391472 -0.547097 -0.755784 -0.018581 0.002345 -0.000571

0:467121 -0.815080 -0.406134 -0.001042 -0.000922

0.000193

-0.5!;825 2.538863 7.293379 0.494208 2.158310 -0.000385 -0.021230 -0.044046 0.118276 0.074111 -0.238542 0.104364 0.188536 -0.402823 -0.008718 0.660662 0.453775

VALUES

-11$L;

19.482867 511.109677

-99.0?!506

-125.3:;734

-0.000026

0.000019

20326.889635

KINETIC ENERGY 20095.06298831

VALUES 2s

-512.819374

0.920404

-493.4KOOl 0.064749 0.005074

1: 4 3

0.02666666667

POTENTIAL

-20095.09810433

1; 6 0

8%E 01098334 -1.184548 -0.068979 0.034195 -0.008755 0.003174 -0.000732 0.000252 VALUES 40

-17.791542 0.424061 0.206889 3.099438 16.692779 175.716854 0.078003 0.471656 -0.520063 -0.637969 -0.017516

0.001791

-25.4:!037 0.420635 0.200498 3.275007 30.430424

1094.590323

-3 *9E423 0.995834 1.114643 1.317618 5.991064 195.612169

-0.010091

0.010317 0.097639 0.059441 -0.396639 0.497374 0.189881 -0.720039

0.000845 -0.000286 0.000124

-0.473157 -0.012484 0.000548

-0.019256 -0.241544 -0.114654 0.856657 -0.850326 -0.370464

-yE,g;;

11:179214 0.398556 0.542329 14.545829 0.002233 0.027879

0.014971 -0.107866 0.131138 0.073043 -0.285755 -0.038929

0.596416 0.535234

F BASIS,ORBITALS 50 -1.476227 1.205214

ORB.ENERGY

4**2>

1.664159



1.074637 2.580858 22.255366 -0.026378 -00. ;m;

VALUES

2.797751

4F 4F

AND EXPECTATION 4F -7.353168 0.426808 0.213352 9.517372 40.072072

16.201764

8.547198

-0.407958 -0.689675

0:217283 -0.676877 -0.481753

340

Atomic

Dala

and Nuclear

Data Tables,

Vol. 26, Nos. 3/4, May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE BISMUTH

DOUBLET

P. DOUBLE

ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 83.000000 NO.OF ELECTRONS= 83 VECTOR COUPLING COEFFICIENTS KPPO= -0.33333333333 KPP2= TOTAL ENERGY -20095.06143815 S BASIS,ORBITALS ORB.ENERGY CR>

1s 1s 25 25 35 3s 4s 45 55 55 65 6s

84.249490 53.991576 41.087761 35.371586 26.381955 21.350347 13.808399 10.882084 7.168798 4.938047 3.158688 1.892048

P BASIS.ORBITALS ORB.ENERGY CR>

il/R**2> 2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

54.000497 38.094716 34.330401 21.200629 12.696423 9.753959 6.895973 4.620077 2.735355 1.525893

D BASIS.ORBITALS ORB.ENERGY

30 30 40 40 50 5D

33.237751 21.163358 13.931773 9.552423 5.890363 3.440469

83-6 1: 6 0

P 10 i

0.13333333333

POTENTIAL ENERGY -40190.11290719

AND EXPECTATION

KINETIC ENERGY 20095.05146904

VIRIAL THEOREM -2.00000050

VALUES

-3000.1::688 0.018233 0.000444 82.445258 13623.138797

-512.8::399 0.076594 0.006875 19.474003 1532.489596

-125.3z559 0.192190 0.042090 7.601456 352.908827

-29.52227 0.417977 0.196565 3.362907 91.236297

5s -5.497526 0.931154 0.968322 1.420174 18.778975

-0.5:;097 2.536077 7.277324 0.494829 2.165826

0.920507 0.098598 -0.080338 0.067995 -0.018069 0.010527 -0.002642 0.001697 -0.000402 0.000194 -0.000054 0.000018

0.022883 0.587326 -0.598560 -0.697812 -0.021428 0.007796 -0.001004 0.000685 -0.000160 0.000068 -0.000019 0.000006

-0.006103 -0.289331 -0.344784 1.275577 0.108618 -1.393422 -0.061792 0.021113 -0.002770 0.001247 -0.000312 0.000102

0.001555 0.148617 0.201051 -0.689612 -0.358913 1.338051 -0.558698 -0.737672 -0.018969 0.002354 -0.000564 0.000191

-0.000076 -0.067537 -0.080553 0.297353 0.224301 -0.707957 0.356932 0.462136 -0.801683 -0.420941 -0.002337 -0.000664

-0.000455 -0.021444 -0.035466 0.109086 0.065156 -0.227238 0.104118 0.189243 -0.399501 -0.016621 0.662460 0.454151

AND EXPECTATION

VALUES

-493.4::056 0.064749 0.005074 19.482861 511.113766 20327.832669

-116.0:;053 0.183036 0.038726 7.545418 118.092413 4500.367861

-25.41):968 0.420635 0.200498 3.275008 30.429732 1094.457017

-3.9::222 0.996046 1.115236 1.317375 5.988459 195.486523

6P -0.262000 3.163150 11.466626 0.395576 0.537313 14.420688

-0.102919 -0.869887 -0.036286 -0.006606 0.004013 -0.003216 0.001090 -0.000461 0.000115 -0.000040

0.016068 0.525006 0.106453 -1.189479 -0.073702 0.036391 -0.008277 0.003062 -0.000694 0.000235

-0.014914 -0.247635 -0.119502 0.863178 -0.797401 -0.419368 -0.014889 0.001798 -0.000441 0.000179

0.008015 0.101157 0.061337 -0.399752 0.466184 0.221289 -0.711439 -0.481686 -0.013266 0.000305

0.001606 0.028727 0.015265 -0.107993 0.120225 0.083182 -0.282765 -0.040336 0.598275 0.539108

AND EXPECTATION -99.019337 0.159625 0.029725 7.468589 68.491879 804.582715

VALUES 40 -17.798533 0.424056 0.206885 3.099501 16.693409 175.721968

-1.4;:017 1.204907 1.663028 1.074819 2.581612 22.262516

-0.155592 -0.833484 -0.059251 0.012048 -0.002319 0.000747

0.074862 0.474265 -0.502960 -0.653081 -0.019344 0.002169

-0.025269 -0.178394 0.247580 0.226157 -0.672922 -0.486378

37

F BASIS,ORBITALS

341

ORB.ENERGY

47**2>

4F 4F

16.201278 8.547038

Atomic

Data and Nuclear

AND EXPECTATION 4F -7.360103 0.426808 0.213353 2.797748 9.517328 40.071603

VALUES

-0.407989 -0.689644

Data Tables,

Vol. 26, Nos. 314. May/July

196’

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE POLONIUM+

QUARTET

S. DOUBLE ZETA

84-l SYNHETRY SPECIES NUHBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 84.OWWO NO.OF ELECTRONS= 83

1: 8

1:

0

4 3

x 0

.: i

VECTOR COUPLING COEFFICIENTS KPPO= -0.33333333333 KPPP= -0.13333333333 TOTAL ENERGY -20675.82242631 S BASIS.ORBITALS DRf.ENERGY



1s 85.279412 1s 54.943212 2s 2s 35 35 4s 4s 5s 5s 6s 6s

41.343373 36.138588 28.167749

21.545969 13.495393

-307$2;: 0.000434 83.444586

19.721325 1571.504141

0.919384 0.099647

0.021866

O.Wl851 -0.OOO500 O.OW243 -0.000072 O.OOOO25

53.322256 37.980878 34.735780 21.502710 12.882946

-507.9%49 0.063929 0.004946

21105.959596

4687.226403

-0.000647 O.OOO183

1.899303

-0.OOOD69

33.617983 21.472233

14.191235 9.783576

6.117293

3.653239

7.652166 121.416827

7.233551 4.933399 3.063435



-12O.d:523 0.180495 0.037657

19.730943

O.Wl481

AND EXPECTATION -103.&47

VIRIAL

THEOREM

-2.00000034

-129.9;;617

0.189594 0.040960 7.707452 362.783117

-6.2fi446

-31.2::750 0.411250

0.906824

0.190271 3.420309 94.409859

0.917736 1.461040 19.962233

-0.005665 -0.288381 -0.431892 1.356631 0.080236 -1.363764 -0.062065 0.026540 -0.w4130 O.Wl816 -0.000477 0.000156

0.000935 0.149402 0.226374 -0.705978 -0.280940 1.245128 -0.712261 -0.579024 -0.016484 O.Wl770 -0.000482 o.wo175

O.WO189 -0.068810 -0.089569 0.304324 0.176688 -0.657079 0.449531 0.387624 -0.793687 -0.440219 -0.003383 -0.000646

-27.0::269 0.413498

-4.6;340 0.965750 1.046922 1.360834 6.403469 212.674175

-0.6::634 2.689265 8.124380 0.461884 0.754617 21.320053

0.010003 0.104628 0.059728 -0.409265 0.466290 0.250189 -0.670713 -0.533186 -0.018346 0.002025

0.002784 0.033957 0.018203 -0.130087 0.144790 0.101050 -0.305213 -0.101773 0.594433 0.524775

-0.926:417

2.318817 6.030040 0.541359 2.677886 -0.ow2w -0.024048 -; . y:; 0:059993 -0 *234907 0.152954 0.174057 -0.426721 -8%E 0:461858

VALUES

524.151842

9.973133

ORB.ENERGY

0.584865 -0.587481 -0.699595 -0.025188 0.006012 -0.001017 0.000784 -0.DoD209 o.DDoo92 -0.OOOO26 o.oDooD9

AND EXPECTATION

-0.127076 -0.862846 -0.016472 -0.007746 0.004866 -0.OO4088

0 BASISJIRBITALS

-527.5&86 0.075638 0.006704

-0.092506 0.081413 -0.016528 0.007490 -0.002527

KINETIC ENERGY 20675.81547405

VALUES

13955.124773

7.395379 5.162039 3.418293 2.161255

ORB.ENERGY

30 30 40 40 5D 50

AN0 EXPECTATION

10.781729

P BASIS,ORBITALS

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

POTENTIAL ENERGY -41351.63790036

0.022665 EB;:: -1:188718 -yl;

ix:: 31: 509050 1149.008639 -0.019483 -0.250660 -pill:;;

-O:W9956

-Oh02569 -0.413819 -; .ym~

0.003778 -0.000962 o.OOO354

-0:000617 0.000240

VALUES -19.2::741

0.157305 0.028861 7.576860 70.472994 839.371257

0.415894 0.198922 3.160171 17.334120 185.331862

-0.156245 -0.832626 -0.059093 0.012092 -0.002342 0.000754

0.075315 0.477875 -0.498038 -0.658439 -0.019778

0.002189

F BASIS,ORBITALS

-e.o&os 1.149649 1.508803 1.126965 2.838197 25.123750 -0.026437 -0.185795 0.252689 0.244106 -0.677483 -0.482790

342

ORB.ENERGY CR>

4F 4F

16.551957 8.800956

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-+mJ 0:202259 2.866015 9.969692 42.862184 -0.404801 -0.690435

Data Tables,

Vol. 26, Nos. 3/4, May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Z = 55-92

Functions,

TABLES. Basis-Set Expansions See page

207 for

TABLE POLONIUM+

Explanations

of Tables

84-2

QUARTET S. TZ OUTER SHELLS

SYNMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 84.000000 NO.OF ELECTRONS= 83

1: 6 0

1; :

D : : 0

il

VECTOR COUPLING COEFFICIENTS KPPO= -0.33333333333 KPPZ= -0.13333333333 TOTAL ENERGY -20676.21478479 S BASIS,ORBITALS ORB.ENERGY CR>

1s 1s 2s 2s 3s 3s 4s 45 5s 5s 6s 65 65

85.291181 54.925989 41.509998 36.329056 28.125062 21.622968 13.592174 10.912916 7.504049 5.259370 3.636604 2.449390 1.742671

P BASIS,ORBITALS ORB.ENERGY CR>

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

53.964430 38.240370 34.544465 21.547241 12.935802 10.212213 7.327505 5.047303 3.293499 2.172938 1.517341

D BASIS,ORBITALS ORB.ENERGY

4**2>

3D 3D 4D 4D 50 5D 5D

33.824030 21.571628 14.379864 9.987310 6.658163 4.335265 2.796994

POTENTIAL ENERGY -41352.34027992

AN0 EXPECTATION

KINETIC ENERGY 20676.12549513

VIRIAL THEOREM -2.00000432

VALUES

-3076.2::565 0.018014 0.000434 83.444576 13955.136373

-527.6;;878 0.075639 0.006705 19.721019 1571.461646

-129.9:;398 0.189592 0.040959 7.707567 362.796627

-31.3%46 0.411186 0.190212 3.420948 94.443813

-6.2;:597 0.905932 0.915936 1.462823 20.021105

-0.9;:899 2.318714 6.033183 0.541390 2.675701

0.919626 0.100798 -0.094138 0.082544 -0.016874 0.007965 -0.002836 0.002134 -0.000626 0.000350 -0.000151 0.000093 -0.000035

0.021889 0.585078 -0.547421 -0.738871 -0.027116 0.006857 -0.001285 0.000999 -0.000283 0.000145 -0.000061 0.000037 -0.000014

-0.005916 -0.298039 -0.441219 1.357201 0.109937 -1.381615 -0.067156 0.029488 -0.004922 0.002440 -0.000927 0.000543 -0.000199

0.000882 0.149600 0.226135 -0.700061 -0.307243 1.263910 -0.661236 -0.626500 -0.019253 0.002287 -0.000813 0.000459 -0.000152

-0.000029 -0.068532 -0.095606 0.309447 0.184334 -0.661995 0.402379 0.440376 -0.760189 -0.479010 -0.004991 -0.001969 0.000639

-0.000159 -0.024127 -0.037749 0.114746 0.055073 -0.239423 0.138970 0.198329 -0.397558 -0.101209 0.528727 0.509678 0.103079

AND EXPECTATION

VALUES

-507.9:;363 0.063930 0.004947 19.730713 524.145630 21106.340853

-120.5:;696 0.180494 0.037656 7.652218 121.419265 4687.428077

-27.0:!689 0.413423 0.193658 3.333924 31.520905 1149.496193

-4.7~~793 0.964592 1.044433 1.362859 6.424969 213.468262

-0.6&59 2.689725 8.137259 0.461988 0.754806 21.332399

-0.114662 -0.868968 -0.023602 -0.007549 0.005396 -0.004663 0.001709 -0.000866 0.000354 -0.000234 0.000091

0.019564 0.530519 0.101734 -1.191348 -0.085474 0.047169 -0.011348 0.004964 -0.001818 0.001160 -0.000447

-0.017012 -0.250991 -0.120361 0.971484 -0.756975 -0.451058 -0.026713 0.005063 -0.001850 0.001183 -0.000453

0.009667 0.105548 0.061991 -0.410544 0.436318 0.280521 -0.631475 -0.564409 -0.028649 0.004722 -0.001484

0.002598 0.033675 0.019516 -0.130921 0.137919 0.105227 -0..278087 -0.139519 0.450324 0.560117 0.128131

AND EXPECTATION

VALUES

F BASIS,ORBITALS

-103.163:692 0.157308 0.028861 7.576652 70.469014 839.315141

-19.2::453 0.415821 0.198860 3.160904 17.341168 185.392353

-2.0::633 1.148880 1.509722 1.129148 2.851790 25.290088

-0.149928 -0.834702 -0.065815 0.015286 -0.004267 0.002143 -0.000672

0.071528 0.480393 -0.454602 -0.690272 -0.031703 0.003854 -0.000752

-0.025944 -0.184831 0.219674 0.291961 -0.496864 -0.565212 -0.120579

343

ORB.ENERGY CR>



4F 4F 4F

20.607913 12.109454 7.201879

Atomic

Data and Nuclear

AND EXPECTATION 4F -8.582041 0.418932 0.207283 2.861185 9.980593 43.329101

VALUES

-0.147389 -0.599149 -0.366430

Data Tables,

Vol. 26. Nos. 3/4. May/July

1991

A. D. MCLEAN

Roothaao-Hartrec-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE POLONIUM

TRIPLET

P. OOUBLE

84-3 SYMETRY SPECIES NUNBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION -

ZETA

NUCLEAR CHARGE = 84.OWOOO NO.OF ELECTRONS= 84

1; 6 0

1: t

VECTOR COUPLING COEFFICIENTS KPPO= -0.16666666667 KPPP= -0.01666666667 TOTAL ENERGY -20676.08864093 S BASIS,ORBITALS

POTENTIAL

ENERGY

-41352.17626589

AND EXPECTATION

KINETIC ENERGY 20676.08762495

VIRIAL THEOREM -2.00000005

VALUES 5s

z;f.ENERGY



1S 85.246191 IS 54.514146 25 2s 35 35 45 4S 5s 5s 65 6S

41.308537 35.431147 28.249697 21.445808 13.360217 10.566206 7.344754 5.107261 3.316020 2.013272

P BASIS,ORBITALS ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

-527.2kB8 0.075638 0.006704

19.721316 1571.513924

13955.067836 0.921691 0.097353

0.023008

0.589584

-0.084105 0.073603

-0.679538

-0.619504 -0.017385 0.003714

-0.016943 0.007198 -; moo;;;

-0.000518 0.000445 -0.wo133 0.000054 -0.WOo14 0.000005

-Oh0487 0.000225 -0.OWO61 0.000020 AND EXPECTATION -507.6::653 0 -063929

0.004946 19.730963 524.165118 21108.986098

-129.6::137 0.189595 0.040960 7.707437 362.776587 -0.005634 -0.291852 -0.315228 1.264514 0.028215 -1.336787 -0.057361 0.024566 -0.004133 0.001731 -0.000423 0.000134

-120.1:!216

0.180496 0.037657 7.652070

121.417471 4687.774334

-26.7:!228 0.413497

0.193725 3.333306

31.512611 1149.546678

-0.083662

0.016257

-0.017254

0.721047

36.499398 21.434446 12.627082

-1.243920 0.349184 -0.002703 0.002202

-0.332543 -0.016050 0.856601 -0.927025 -0.298044 -0.004537 0.000068 -0.000183 o.oow95

-0.113375

-1.187468 -0.066411 0.035085

9.326612

-0.001948

7.070355 4.797817

o.ow8B2 -0.000360

-0.011128

2.916973 1.682308

o.oooo9o -0.000031

-0.000864 0.000291

ORB.ENERGY

4**2> d/R**2>
33.729739 21.502820

14.173515 9.774293

6.091049 3.623047

AND EXPECTATION 3D -102.810666 0.157305 0.028861 7.576870 70.473870 839.419900 -0.153366 -0.834837 -0.060354 0.012724 -0.002479 0.000802

-30.92355

-5.945472

0.411256 0.190276 3.420256

94.407651 0.001082 0.150883 0.170087 -0.663717 -0.240633

1.219596 -0.787945 -0.508142 -0.012153 0.000649

8%;: 1:460856 19.956423 0.000200 -0.069632 -0.063199 0.283516

0.159214 -0.646145

-0.000200 0.000089

0.504252 0.332872 -0.814655 -0.418832 -0.002135 -0.000822

-4.3::217 0.965985

-0.3:;349 2.879742

-0.6::027 2.390622 6.449394 0.525908 2.496772 -0.000288 -0.023274 -0.029757 0.107684 0.049585 -0.220846 0.164301 0.152430 -0.428939 -0.020814 0.677202 0.440035

VALUES

56.159304 33.924861

D BASIS,ORBITALS

3D 30 40 40 50 50

-3075.8;240 0.018014 0.000434 83.444565

0.003847

VALUES

-18.9::506 0.415896 0.198924 3.160137

1.047619 1.360706

9.442012 8. wo;;

6.404832

212.878959 0.009461 0.136841 0.019492 -0.403126 0,. 548594 0.160781 -0.724833 -0.477397 -0.012433 0.000504

181327407 0.002374 EG -0:118562

0.158649 0.070040 -0.314072 -8. m; a:511873

F BASIS.ORBITALS 5D -1.744318 1.151263 1.514013

ORB.ENERGY


1.125807

17.333920 185.340885

2.833160 25.073880

0.073938 0.478564

-0.025855 -; . ;;i;;:

-0.499710 -0.656359 -0.019430 0.002191

0:240668 -0.685185 -0.474973

344

4F 4F

16.549233 8.799346

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-8.2::931 0.415906 0.202283 2.865930

9.969165 42.858692 -0.405013 -0.690251

Data Tables.

Vol. 26. Nos. 3/4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

TABLES. See page

POLONIUM

TRIPLET

P. TZ OUTER SHELLS

NUCLEAR CHARGE = 84.000000 NO.OF ELECTRONS= 84

Wave

Functions,

Z = 55-92

Basis-Set Expansions

207 for

TABLE

Atomic

Explanations

of Tables

84-4 SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMGER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

s 13 6 0

P 11 4 4

0 : 0

: k

VECTOR COUPLING COEFFICIENTS KPPO- -0.16666666667 KPPZ= -0.01666666667 TOTAL ENERGY -20676.48368117 S BASIS,ORBITALS ORB.ENERGY

1s 1s 25 2s 35 3s 4S 45

85.297707 54.978430 41.628266 36.493338 27.900829 21.696856 13.785679 11.103748

:: 65 65 65

:T%;: 3:726233 2.515732 1.700647

P BASIS,ORBITALS ORB.ENERGY



6P 6P 6P

56.516572 32.542718 35.543836 21.544752 12.752195 10.008847 7.604055 5.273124 3.633851 2.350839 1.468588

0 BASIS,ORBITALS ORB.ENERGY

<.1/R> 30 30 40 40 50 50 50

34.369416 21.759301 14.710922 10.237097 6.822450 4.497106 2.852275

POTENTIAL ENERGY -41352.94335602

AND EXPECTATION

KINETIC ENERGY 20676.45967484

VIRIAL THEOREM -2.00000116

VALUES

-3075.9::146 0.018014 0.000434 83.444567 13955.141046

-527.3:;906 0.075639 0.006705 19.721012 1571.459325

3s -129.664914 0.189592 0.040959 7.707537 362.795278

4s -31.000571 0.411191 0.190216 3.420897 94.441616

-5.9;;235 0.906053 0.916221 1.462639 20.015396

-0.6%07 2.390830 6.457422 0.525985 2.495076

0.918165 0.101343 -0.093980 0.081923 -0.016939 0.008478 -0.002869 0.002076 -0.000568 0.000352 -0.000170 0.000088 -0.000028

0.021727 0.584549 -0.510787 -0.774181 -0.028756 0.008005 -0.001460 0.001081 -0.000283 0.000161 -0.000076 0.000039 -0.000012

-0.006055 -0.287358 -0.457422 1.366860 0.137994 -1.400806 -0.069603 0.028980 -0.004363 0.002417 -0.001043 0.000515 -0.000163

0.000988 0.149181 0.236812 -0.708092 -0.335597 1.289236 -0.574501 -0.710115 -0.023654 0.004645 -0.001811 0.000870 -0.000254

-0.000015 -0.068450 -0,099290 0.311739 0.201097 -0.677610 0.353991 0.481755 -0.801183 -0.439256 0.007908 -0.006678 0.001754

0.000026 -0.023567 -0.033584 0.106483 0.072341 -0.239013 0.124071 0.185886 -0.387056 -0.094457 0.464657 0.524619 0.174105

AND EXPECTATION VALUES 2P -120.2::411 -507.644635 0.063930 0.180495 0.004946 0.037656 7.652151 19.730729 524.159130 121.421743 21109.542935 4688.217874

4P -26.757873 0.413424 0.193659 3.334012 31.525238 1150.036686

5P -4.399290 0.964824 1.045131 1.362656 6.423428 213.455867

6P -0.341360 2.884199 9.503197 0.434068 0.659607 18.367866

0.016173 0.799581 -0.186416 -1.195097 -0.088198 0.053745 -0.015418 0.006226 -0.002027 0.000930 -0.000287

-0.015195 -0.376137 0.018456 0.865208 -0.832601 -0.370333 -0.029302 0.005333 -0.001932 0.000919 -0.000276

0.007500 0.159030 0.001730 -0.405325 0.465714 0.263496 -0.550348 -0.642125 -0.048230 0.003439 -0.001395

0.002272 0.046376 0.001106 -0.120533 0.140720 0.086789 -0.214161 -0.191003 0.294203 0.591902 0.298320

AND EXPECTATION VALUES 30 40 -102.860094 -18.959485 0.157309 0.415823 0.028861 0.198864 7.576612 3.160956 70.471365 17.341683 839.493014 185.387273

50 -1.754516 1.150692 1.515892 1.127929 2.846506 25.236441

-0.083223 -1.377124 0.490548 0.001886 0.001074 -0.001150 0.000578 -0.000306 0.000118 -0.000058 0.000018

-0.136308 -0.841334 -0.074448 0.016658 -0.004699 0.002344 -0.000693

0.063774 0.485549 -0.389947 -0.742050 -0.044900 0.007112 -0.001533

F BASIS,ORBITALS

-0.023065 -0.186398 0.187671 0.322456 -0.442097 -0.592160 -0.150189

345

ORB.ENERGY



4F 4F 4F

20.664368 12.142936 7.217086

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-8.2&39 0.418931 0.207276 2.861175 9.980621 43.331116 -0.145353 -0.596994 -0.369569

Data Tables,

Vol. 26. NOS. 3/4. May/July

198

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

TABLES.

Basis-Set Expansions

See page 207 for Explanations

TABLE POLONIUM

SINGLET.

0.

DOUBLE

ZETA

TOTAL ENERGY -20676.04828150 S BASIS,ORBITALS

of Tables

84-5 SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 84.000000 NO.OF ELECTRONS= 84 VECTOR COUPLING COEFFICIENTS KPPO- -0.16666666667 KPPL=

Atomic Wave Functions, 2 = 55-92

0.04333333333

POTENTIAL ENERGY -41352.06723056

AND EXPECTATION

KINETIC ENERGY 20676.01894906

VIRIAL

THEOREM

-2.00000142

VALUES 3s

ORB.ENERGY

-3075.8:;494 0.018014


0.000434 83.444570 13955.063236

-527.2;;543 0.075638 0.006704 19.721316 1571.524030

0.922712 0.096812 -0.081037 0.071142 -0.017903 0.006867

0.023968 0.594206 -0.731297 -0.578844 -0.010418 0.001684

-0.002303

-0.000100

0.001701 -0.000497

0.000159 -0.000061

0.000228 -0.000063 0.000021

0.000022 -0.000006 0.000002



1s IS 25 25 35 3s 45 4s 5s 5s 6s 6s

85.233505 54.117204 41.361343 34.885467 28.606756 21.372822 13.285502 10.458411 7.315049 5.074042 3.307763 2.009094

P BASIS,ORBITALS ORB.ENERGY CR>



2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

56.469776 33.922454 36.549644 21.433526 12.614873

19.730964 524.166319

21109.268407

-0.001791

7.051620 2.904403

O.OWB21 -0.000335 O.OWO83

1.658488

-0.000028

4.781935

ORB.ENERGY

33.667496

21.484592 14.167373 9.768216

6.091232

3.624243

0.180496 0.037657 7.652072

0.028861 7.576872 70.473468 839.393702

7.707441 362.777254 -0.005867 -0.294612 -0.238278

1.208198 -0.011230 -1.317911 -0.054000 0.023001 -0.003984 0.001652 -0.ow407 0.000128

-26.7;;872 0.413497 0.193725

121.417689 4687.805156

3.333301 31.512563 1149.556958

0.015459

-0.016627

AND EXPECTATION 30 -102.8iT600

0.157305

-129.620030 0.189595 0.040960

-30.9:;021 0.411255 0; 190275 3.420259 94.407499 0.001141 0.152430 0.125507 -0.628017 -0.207582 1.194327 -0.824820 -0.472517 -0.010738 0.000436 -0.ow171 0.000082

5s -5.951732 0.906929 0.917984 1.460879 19.956828 0.000253 -0.070502 -0.041354 0.264512 0.143803

-0.633141 0.531344 0.304512 -0.826078 -0.406508

-0.001117 -0.001008

-0.6:;825 2.388827

6.440169 0.526397 2.503209 -0.000245 -0.023648

-0.021311 0.100355 0.044856 -0.217401 0.175862 0.140798 -0.434270

-0.012978 0.679791 0.435249

VALUES 3P

-120.190106

-0.080054 -1.253041 0.354935 -0.002358 0.00202i

9.285010

0 BASIS.ORBITALS

30 30 40 40. 50 50

AND EXPECTATION -507.6:!714 0.063929 0.004946

1: 6 0

0.723244 -0.114770 -1.187753 -0.065896 0.034787 -0.011200 0.003858 -0.006859

0.000285

0.198923 3.160146 17.333962 185.338328

-0.154979

0.074779

-0.833704

0.478017

-0 iO59601

-0.501626

0.012445 -0.002415 0.000780

-0.664894

-0.019247 0.002147

-0.3;;781 2.898946

0.009174 0.137409 0.019041 -0.402906 0.552928 0.154906

0.002277 0.041690 0.004263 -0.118472 0.159723 0.068993

-0.334023 -0.014886 0.856241 -0.932853 -0.292823 -0.003622 -0.000085

-0.730068 -0.470969

-0.000139 o.owo94

-0.012395 -0.000128

VALUES 40

-18.935175 0.415895

-4.3E395 0.966325 1.048545 1.360332 6.401699 212.775138

9.591351 0.432402

0.657791 18.329679

-0.317911 -0.042367 0.621830

0.510319

F BASIS,ORBITALS -1.7!!457

ORB.ENERGY *R>

1.151108 1.513545 1.125935 2.833745 25.079457 -0.026167 -0.185812 0.255129 0.239977 -0.685097 -0.474999

346



4F 4F

16.544115 8.797201

Atomic

Data and Nuclear

AND EXPECTATION 4F -8.224571

VALUES

0.415918 0.202301 2.865875 9.968679 42.854112 -0.405374 -0.689911

Data Tables,

Vol. 26, Nos. 3/4. May/July

1661

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE POLONIUM

SINGLET.

S. OOUBLE

ZETA

SYtMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 84.000000 NO.OF ELECTRONS= 84 VECTOR COUPLING COEFFICIENTS KPPO= -0.16666666667 KPPP= TOTAL ENERGY -20675.98854936 S BASIS,ORBITALS ORB.ENERGY

IS 1s 2S 25 35 3s 4s 45 55 5s 65 6S

85.234099 54.151710 41.357381 34.932669 28.549946 21.379057 13.292430 10.467201 7.312360 5.070754 3.304304 2.006029

P BASIS,ORBITALS ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P 6P CP

56.461736 33.926733 36.552365 21.431250 12.608749 9.255066 7.024834 4.758889 2.888329 1.624478

D BASIS,ORBITALS ORB.ENERGY CR,

30 30 40 4D 5D 5D

33.669566 21.485355 14.168485 9.769205 6.093535 3.627317

84-6 1; 6 0

:

0.13333333333

POTENTIAL ENERGY -41351.94784557

AND EXPECTATION VALUES 1s 2s -527.305493 -3075.907566 0.018014 0.075638 0.000434 0.006704 83.444571 19.721318 13955.063310 1571.523379 0.922656 0.096811 -0.081092 0.071107 -0.017779 0.006916 -0.002305 0.001699 -0.000494 0.000227 -0.000063 0.000021

0.023886 0.593799 -0.727068 -0.582103 -0.011022 0.001857 -0.000135 0.000183 -0.000067 0.000024 -00. ylmo; .

AND EXPECTATION

KINETIC ENERGY 20675.95929621

VIRIAL THEOREM -2.ODOOO141

3s -129.629911 0.189595 0.040960 7.707443 362.777248

-30.9::836 0.411254 0.190274 3.420264 94.407894

5s -5.961202 0.906919 0.917961 1.460895 19.957340

6S -0.665657 2.386016 6.425488 0.527147 2.513252

-0.005841 -0.294381 -0.244116 1.212110 -0.007782 -1.319419 -0.054275 0.023112 -0.003988 0.001657 -0.000409 0.000129

0.001150 0.152266 0.129607 -0.631560 -0.210574 1.196972 -0.821774 -0.475572 -0.010820 0.000456 -0.000175 0.000083

0.000249 -0.070428 -0.043269 0.266277 0.145484 -0.634848 0.529753 0.305955 -0.827022 -0.405391 -0.000984 -0.001029

-0.000252 -0.023662 -0.022145 0.101312 0.045425 -0.218328 0.175469 0.141808 -0.435975 -0.011584 0.683504 0.431034

VALUES

-507.6::670 0.063929 0.004946 19.730965 524.166312 21109.259914

-120.1%967 0.180495 0.037657 7.652072 121.417595 4687.784545

-26.7:;656 0.413498 0.193726 3.333279 31.512003 1149.520978

-4.4::738 0.966831 1.049934 1.359771 6.396857 212.605817

-0.2&12 2.928965 9.827554 0.429851 0.656040 18.326521

-0.080125 -1.252488 0.354411 -0.002357 0.001992 -0.001758 0.000809 -0.000329 0.000081 -0.000027

0.015434 0.723116 -0.114738 -1.187772 -; . mm~ -0:011110 0.003827 -0.000843 0.000273

-0.016593 -0.334043 -0.014758 0.856144 -0.936541 -0.289833 -0.002815 -0.000236 -0.ODOO86 0.000095

0.009215 0.137175 0.019194 -0.402878 0.556457 0.149090 -0.737318 -0.461748 -0.012394 -0.001042

0.002256 0.041747 0.004184 -0.118415 0.160480 0.067978 -0.322724 -0.034058 0.625613 0.509860

AND EXPECTATION VALUES 30 -102.827493 -18.9:!995 0.415894 0.157305 0.198922 0.028861 7.576873 3.160154 70.473507 17.334047 839.394876 185.339325

5D -1.759787 1.150880 1.512834 1.126113 2.834556 25.087762

-0.154921 -0.833735 -0.059638 0.012457 -0.002420 0.000781

1:

0.074746 0.478044 -0.501384 -0.655095 -0.019282 0.002148

F BASIS,ORBITALS

-0.026164 -0.185838 0.254983 0.240289 -0.684448 -0.475626

347

ORB.ENERGY

4**2>

4F 4F

16.544296 8.797326

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-8.2!:387 0.415916 0.202298 2.865887 9.968753 42.854567 -0.405362 -0.689922

Data Tables.

Vol. 26. Nos. 3/4, May/July

1661

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hmtree-Fock

TABLES.

Basis-Set Expansions

See page 207 for Explanations

TABLE 85-l ASTATINE+

TRIPLET

Atomic Wave Functions, 2 = 55-92

of Tables

*

P. DOUBLE ZETA

SYMETRY SPECIES NUHBER OF BASIS FUNCTIONS= NUHBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 85.000000 NO.OF ELECTRONS= 84

1; 6 0

1; :

VECTOR COUPLING COEFFICIENTS KPPOs -0.16666666667 KPPP= -0.01666666667 TOTAL ENERGY -21266.15442072 S BASIS,ORBITALS

POTENTIAL

AND EXPECTATION

ORB.ENERGY CR>

-3152.9::908 0.017800 0.000423


84.443902 14291.045823





ENERGY

-42532.30935786

-542.3&60 0.074705

0.006540 19.968665 1611.041613

0.922035

1s 2s 25 3s 3s

0.097982

35.356943 30.364572 21.642731

-0.019606

4s 4s

13: 185143 10.154654

-0.002106 0.001734

-0.012785 0.001230 -0.000048 0.000136

41.785944

0.023688

0.595216

-0.090556

-0.745084 -0.563081

0.082753 0.005523

5s 5s

7.600922 5.349718

-0.000667 0.000293

-0.000072 0.000025

6s 6s

3.562396 2.268975

-0.OOW81 0.000027

-0.oww7 0.000002

P BASIS,ORBITALS ORB.ENERGY

4*‘2>

2P 2P 3P 3P 4P

56.699863

34.436348 36.995267

21.746495 12.793132

4P

9.486229

5P 5P 6P 6P

7.405999 5.100647 3.214670

1.976060

0 BASIS,ORBITALS

AND EXPECTATION

-522.3:!811 0.063129 0.004823

19.979062 537.375427 21908.412991

AND EXPECTATION



30

34.157131

30

21.827484 14.464655 10.028304 6.316650 3.833527

40

40 50 50

0.016745 0.716208 -0.106184

-1.188731 -0.069623 0.039660 -0.013670 0.004678 -0.w1102 0.000380 VALUES 4D

-20.422329

ORB.ENERGY

O.bO8027

0.028033 7.685169 72.484049 875.227646 -0.152783 -0.834718 -0.060760 0.012778

-0.002487 0.000805

VIRIAL

THEOREM

-1.99999998

0.039874 7.813500 372.797268

-32.7::937 0.404724 0.184263 3.477865 97.645862

-6.7::076 0.883877 0.871394 1.501838 21.179025

-0.005923 -0.295116 -0.256909 1.231787 -0.015797 -1.319665 -0.052245 0.024836 -0.W6068 0.002329 -0.000565 0.000179

0.000606 0.154313 0.103479 -0.596535 -0.194460 1.167154 -0.961241 -0.336805 -.O.W4840 -0.000892 0.000051 0.000027

0.000460 -0.072237 -0.027901 0.247735 0.134010 -pm;

-5.1::479

-0.6;:487 2.552181 7.330501 0.489910 0.868333 25.286015

-13b.2::266 0.187067

0: 252051 -0.807268 -0.445955 -0.003751 -0.000693

6s -1.043206 2.204061 5.441274 0.571059 3.031455 -0.000052 -0.026239 -0.015439 0.098202 0.047553 -0.231213 0.225192 0.130217 -0.457993 -0.057776 0.676165 0.444125

VALUES 3P

-124.688222 0.178023 0.036631 7.758858 124.788962 4879.703064

-0.081564 -1.234414 0.340141 -0.003048 0.002568 -0.002429 0.001184 -0.ow48b 0.000129 -0.000046

ENERGY

VALUES

1s 86.258564 51.758274

KINETIC

21266.15493715

0.191399

-28.3;;084 0.406579

0.187274 3.391753 32.614334 1206.048603

8%::: 1:403465 6.827274 230.778679

-0.017998 -0.330389 -0.021169 0.862475 -0.941759 -0.282814 -0.006694 o.ow745 -0.000387 o.wo179

0.009759 0.138844 0.021359 -0.412296 0.557531 0.183471 -0.690562 -0.526777 -0.017343 0.001019

0.002985 0.046747

0.006477 -0.137529 0.184820

0.084472 -0.335372 -p;;; 0: 508407

F BASIS,ORBITALS

50 -2.347667 1.102138 1.383583

ORB.ENERGY



AND E:;ECTATION

-9.443380 x':E: 2 1933824

17.988004 195.307404

1.176798 3.095286 28.081012



10.429689 45.761825

0.073619 0.482806 -0.b88716 -0.667266 -0.020500 0.002372

-0.026632 -0.193366 0.255814 0.261184 -0.688998 -0.472974

4F 16.897648 4F 9.052023

-0.401952 -0.691049

3.220953

348

Atomic

Data end Nuclear

VALUES

Data Tables,

Vol. 26, Nos. 3/4, May/July

1981

A. D. MCLEAN

and R. S.

MCLEAN

Roothaan-Hartree-Fock

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE ASTATINEt

TRIPLET

i'.

TZ OUTER SHELLS

NUCLEAR CHARGE = 85.000000 NO.OF ELECTRONS= 84

85-2 SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

0 1: 6 0

1: d

: 1 0

: D

VECTOR COUPLING COEFFICIENTS KF'PO= -0.16666666667 KPPP= -0.01666666667 TOTAL ENERGY -21266.53105518 S EASIS,OREITALS ORE.ENERGY CR>

4**2>

1s 1s 2s 2s 35 35 45 45 55 55 6s 6s 6s

86.297455 55.193875 42.210233 36.580450 29.232747 21.876990 13.467834 10.800525 7.896692 5.650346 3.896237 2.731608 1.969825

P EASIS,OREITALS ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

56.729368 33.592120 36.375948 21.830056 12.863089 10.104276 7.964833 5.533385 3.647824 2.486122 1.716256

D BASIS,OREITALS ORB.ENERGY CR>

4**2>

3D 30 4D 4D 50 5D 5D

34.916031 22.127049 14.991153 10.531224 7.168783 4.946579 3.238249

POTENTIAL ENERGY -42533.04810223

AND EXPECTATION -3152.9::489 0.017800 0.000423 84.443895 14291.090798

-0.571052 -0.723164 -0.023545 0.004405 -0.000852 0.000768 -yoke; -0:000051 0.000033 -0.000011

AND EXPECTATION

VIRIAL THEOREM -2.00000066

VALUES

-542.3::032 0.074706 0.006540 19.968372 1610.984383

-0.094022 0.082606 -0.017307 0.007112 -0.003029 0.002543 -0.000904 0.000476 -0.000200 0.000128 -0.000044

KINETIC ENERGY 21266.51704704 3s -134.326340 0.187064 0.039873 7.813631 372.814994

-32.7465154 0.404668 0.184213 3.478450 97.679106

-6.7::334 0.883110 0.869885 1.503445 21.234800

-1.064:701 2.203887 5.443113 0.571097 3.029848

-0.006241 -0.291013 -0.376359 1.298692 0.093902 -1.369698 -0.069821 0.035832 -0.007749 0.003542 -0.001291 0.000783 -0.000265

0.000806 0.152125 0.179232 -0.653147 -0.281201 1.234457 -0.796738 -0.491205 -0.015389 0.000330 -0.000194 0.000127 -0.000022

-0.000105 -0.070393 -0.076930 0.293609 0.168423 -0.649670 0.475604 0.399499 -0.693012 -0.560820 -0.018711 0.002460 -0.000813

-0.000228 -0.025583 -; . ;;;a;;

VALUES

-522.3;!572 0.063130 0.004823 19.978837 537.366451 21908.215434

-124.7::812 0.178022 0.036630 7.758971 124.794143 4880.205528

4P -28.430790 0.406516 0.187218 3.392380 32.625831 1206.523958

-5.1;;218 0.937194 0.985210 1.405253 6.845342 231.372941

6P -0.679997 2.552945 7.344452 0.489966 0.868218 25.276765

-0.086281 -1.306734 0.419507 -0.001129 0.002684 -0.002781 0.001286 -0.000574 0.000228 -0.000146 0.000051

0.017392 0.759773 -0.146379 -1.192619 -0.090865 0.059210 -0.D18003 0.006392 -0.002161 0.001314 -0.000451

-0.017092 -0.354881 -0.002461 0.867282 -0.875839 -0.325343 -0.032360 0.005283 -0.002055 0.001302 -0.000438

0.008537 0.152264 0.010764 -0.413023 0.489148 0.269135 -0.517829 -0.691635 -0.052608 0.010103 -0.003321

0.002697 0.050753 0.003361 -0.137818 0.159856 0.114064 -0.247099 -0.220960 0.373434 0.549723 0.232683

AND EXPECTATION VALUES 30 40 -107.064168 -20.452509 0.155054 0.028033 %:93:: 7.684968 31221645 72.482660 17.994695 875.333627 195.359698 -0.132986 -0.842520 -0.078057 0.018950 -0.005901 0.003106 -0.000855

0: 060908 -0.241958 0.168297 0.188638 -0.386874 -0.161514 0.484242 0.498841 0.170911

0.062366 0.489092 -0.374049 -0.751620 -0.051819 0.008769 -0.001727

F EASIS,ORBITALS -2.3::922 1.101444 1.384076 1.178803 3.108156 28.240583 -0.023166 -0.193883 0.186819 0.340926 -0.383423 -0.595210 -0.201997

349

ORE.ENERGY CR>

4**2> 4F 4F 4F

21.185924 12.510930 7.496030

Atomic

Data and Nuclear

AND EXPECTATION 4F -9.499813 0.408271 10.196411 2.929465 10.441985 46.246102

VALUES

-0.139171 -0.592915 -0.376484

Data Tables.

Vol. 26, Nos. 3/4. May/July

198

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartme-Fock

TABLES.

Atomic Wave Functions, 2 = 55-92

Basis-Set Expansions

See page 207 for Explanations

of Tables

TABLE 85-3 ASTATINE

DOUBLET

P. DOUBLE

ZETA

SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = B5.OOOOUO RO.OF ELECTRONS= 85 VECTOR COUPLING COEFFICIENTS KPPO= -0.06666666667 KPPP= TOTAL ENERGY -21266.48723053 S BASIS,ORBITALS ORB.ENERGY


1s 86.262958 1s 55.042351 25 2s 3s 35 4s 4s 5s 5s 6s 6s

41.678504 35.680842 30.113864 21.658446

13.211747 10.228605 7.512363 5.263729 3.466995 2.127279

P BASIS,ORBITALS ORB.ENERGY



2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

55.966421 34.263958 36.737309

21.739603 12.797953 9.433849

7.197315 4.929821 3.065604 1.777245

D BASIS,ORBITALS ORB.ENERGY

4**2>

3D 30 ID 40 50 50

AND EXPECTATION

0.023052

0.591851 -0.724897 -0.575076 -0.017487 0.002094 -0.000241 0.000274 -0.000113 o.OOOo43

-0.000011 0.000004

AND EXPECTATION

-124.3:;652

0.178022

0.004823

0.036631 7.758908

19.979054 537.372404 21907.743635

124.789031 4879.494345

-0.094384

0.018354

-1.225811

0.721528

0.341758 -0.003356 0.002534 -0.002274

0.001067 -0.000445 0.000113 -0.000038 AND EXPECTATION 3D

-106.695384 0.155051 0.028033 7.685188 72.483095

875.156953 -0.157145 -0.832225 -0.058552 0.012557 -0.002447 0.000787

KINETIC

ENERGY

VIRIAL

21266.44599362

THEOREM

-2.00000194

-133.9;;457 0.187067 0.039874

7.813495 372.795673 -0.005665 -0.293338 -y;;mw; -Oh00461 -1.323817 -0.052637 0 * 024509 -0.005506 0.002144 -0.000507 0.000155

5s -6.415368 0.883996 0.871662

-32.4::325 0.404729 0.184268 3.477804 97.643281

1.501641 21.172648

0.000612 0.153108 0.135823 -0.625787 -0.203046

0.000581 -0.071903 -0.039415

1.174198 -0.947011 -0.350381

-0.626414 0.613007 0.244239 -0.833108 -0.412190 -0.001657 -0.001044

0.257538 0.140934

-0.006364 -0.000381 -0.000017 0.000051

-0.7::278 2.264410 5.774469 0.556425 2.847066 -0.000080 -0.025140 -0.021038 0.100949

0.047231 -0.225101 0.215659 0.124771 -0.460322 -0.022132 0.693595 0.424888

VALUES

0.063129

21.771710 6.270308 3.789012

19.968646 1611.031794

-0.018426 0.005570 -0.002052 0.001640 -0.000586 o.ooo259 -0.000069 0.000022

-522.&97

4 5

VALUES

-541.9ii962 0.074705 0.006540

0.921624 0.097892 -0.092277 0.083924

33.993165 14.353896 9.947133

ENERGY

-42532.93322415

14291.044505

1:

0.00533333333

POTENTIAL

-3152.6:;196 0.017800 0.000423 84.443894

1; 6 0

-0.113876

-1.189189 -0.066595 0.035933

-28.0:&7 0.406578

0.187272 3.391693 32.611730 1205.780932

1.403297 6.826970 230.794939

-0.018787 -0.333680 -0.017424 0.863989 -0.945005 -0.282572

0.010603 0.138839 0.021523 -0.414590 0.572145 0.153199

'X%E -0:0002OB

-0.748805 -0.456371 ygwj

-0.011933 0.004238 -0.000962 0.000312

0.002896 0.044443 0.005555

-0.129515 0.176889 0.071369

F BASIS,ORBITALS ORB.ENERGY CR>

0.191406 3.220850 17.987014 195.305824

-2.0:;222 1.103683 3.089674 28.023450



0.076300 0.480395

-0.027560 -;. ;m;

-0.510494 -0 -647769 -0.018015 0.001934

-0.3;;836 2.697974 8.284255 0.465604 0.776609 22.320536

-0.346481 -0.042687 0.641111 0.489052

0.000119

VALUES -20.0::817 0.408034

-4.7:!681 0.938406 0.987895

AND EXPECTATION -9.liLB50 0.405609

4**2>

1.388394 1.175578

4F 4F

VALUES

0.192116 2.933739

10.429076 45.757177

16.894287 9.050392

-0.402185 -0.690836

0:246895 -0.701730 -0.459225

350

Atomic

Data and

Nuclear

Data Tables,

Vol. 26, Nos. 3/4, May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE ASTATINE

DOUBLET

P. TZ OUTER SHELLS

NUCLEAR CHARGE = 85.000000 NO.OF ELECTRONS= 85 VECTOR COUPLING COEFFICIENTS KPPO= -0.06666666667 KPPP= TOTAL ENERGY -21266.86518941 S BASIS,ORBITALS ORB.ENERGY

1s IS 2s 2s 3s 3s 4s 4s 5s 55 6s 65 6s

86.268704 54.980473 42.094913 35.997988 28.060689 21.898583 14.034463 ii.jO5227 7.731883 5.498611 3.871137 2.646141 1.806177

P BASIS,ORBITALS ORB.ENERGY

cl/R**3> 2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

56.515044 33.729883 36.441215 21.796838 12.834889 9.813997 7.557329 5.272977 3.577946 2.366023 1.517896

0 BASIS,ORBITALS ORB.ENERGY CR>



30 3D 40 40 5D 5D 5D

34.324049 21.915705 14.651226 10.230505 6.853959 4.511130 2.868480

85-4 SYIBIETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

S 13 6 0

t

0 : : 0

Ii

0.00533333333

POTENTIAL ENERGY -42533.67445003

AND EXPECTATION VALUES 1s 2s -3152.631342 -542.068475 0.017800 0.074706 0.000423 0.006540 84.443889 19.968347 14291.057034 1610.984026 0.921304 0.098509 -0.084677 0.073224 -0.018982 0.009612 -0.003351 6.002469 -0.000723 0.000422 -0.000178 0.000099 -0.000032

0.022938 0.593057 -0.643558 -0.660284 -0.016913 0.004535 -0.000696 0.000570 -0.000164 0.000083 -0.000033 0.000018 -0.000006

AND EXPECTATION

KINETIC ENERGY 21266.80926062

VIRIAL THEOREM -2.00000263

3s -134.004189 0.187065 0.039873 7.813622 372.809818

-32.4::085 0.404674 0.184219 3.478386 97.676854

5s -6.430378 0.883229 0.870155 1.503245 21.229008

-0.?::308 2.264586 5.780717 0.556490 2.846240

-0.005970 -0.293240 -0.304402 I.248678 0.074640 -1.369239 -0.066931 0.027791 -0.004370 0.002255 -0.000827 0.000431 -0.000136

0.001074 0.152489 0.163998 -0.657148 -0.305896 1.287490 -0.577040 -0.714428 -0.023216 0.003285 -0.001001 0.000516 -0.000137

0.000273 0.070463 0.073242 -0.299875 -0.186185 0.683373 -0.342893 -0.521134 0.740587 0.502885 0.008303 0.001529 -0.000243

-0.000211 -0.024922 -0.028787 0.110403 0.066441 -0.247254 0.117174 0.219231 -0.387523 -0.130788 0.485537 0.512264 0.167705

VALUES

-522.0:!946 0.063130 0.004823 19.978828 537.365219 21907.976079

-124.4:!883 0.178021 0.036630 7.758977 124.793061 4879.945153

-28.1:!132 0.406515 0.187217 3.392330 32.623939 1206.353504

-4.8&?8 0.937412 0.985826 1.405088 6.845120 231.414665

-0.3!;819 2.702139 8.335990 0.465527 0.776868 22.343383

-0.088562 -1.288040 0.402058 -0.001707 0.002486 -0.002454 0.001220 -0.000602 0.000229 -0.000122 0.000039

0.017451 0.752291 -0.140853 -1.192011 -0.079594 0.048230 -0.016097 0.006552 -0.002180 0.001100 -0.000344

-0.017280 -0.351053 -0.004491 0.866656 -0.907711 -0.305937 -0.019843 0.004292 -0.001714 0.000948 -0.000286

0.009128 0.148958 0.013577 -0.414497 0.531447 0.211673 -0.629673 -0.576967 -0.031510 0.001857 -0.001233

0.002828 0.046308 0.004489 -0.130382 0.168757 0.079821 -0.271175 -0.156728 0.382442 0.546899 0.249043

AND EXPECTATION VALUES 30 -106.742181 -20.1::549 0.155054 0.407974 0.028033 0.191357 7.684979 3.221537 72.480048 17.993582 875.156169 195.348626 -0.147601 -0.835948 -0.067046 0.015820 -0.004373 0.002148 -0.000635

P 11

0.070449 0.484743 -0.446061 -0.698309 -0.032612 0.004122 -0.000725

F BASIS.ORBITALS -2.0:;26? 1.103013 1.389063 1.177581 3.102529 28.184381 -0.026254 -0.192069 0.222427 0.308024 -0.504595 -0.571271 -0.108530

351

ORB.ENERGY


cl/R**3> 4F 4F 4F

21.208968 12.515429 7.494877

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-9.1::8?9 0.408284 0.196428 2.929406 10.441753 46.246791 -0.138592 -0.593453 -0.376560

Data Tables,

Vol. 26, Nos. 3/4. May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 85-5 ASTATINE-

SINGLET

S. DOUBLE

ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION -

NUCLEAR CHARGE = 85.000000 NO.OF ELECTRONS= 86 TOTAL ENERGY

POTENTIAL ENERGY -42533.17333527

-21266.57775891 S BASIS,ORBITALS

AND EXPECTATION

1s ORB.ENERGY







1s 86.296407 IS 56.063622 2s 41.686994 2s 35 3s 4s 4s 5s 5s 65 6s

37.140344 27.878491

21.953011 13.867233

11.132440 7.472303 5:226055 3.379941

1.986591

P BASIS,ORBITALS ORB.ENERGY




0.074705 0.006540

0.000423

84.443894 14291.075685

19.968640 1611.004242

0.918964 0.099295 -0.099164

0.020382 0.580805

-0.512412

0.087852

-0.765055

-0.016259

-0.032293 0.010198

0.008465 -0.002577

-0.001757

0.001817

0.001248

-0.000442 O.OW212 -0.oOOD55

-0.000295 0.000131 -0.000033

0.000018

O.OWOll

AND EXPECTATION -521.7::158

-124.0&81

0.063129

0.178022

55.340305 32.786576

-0.107486

0.019955

35.591592 21.786782

0.467697 -0.000401

12.931818 9.800119

0.001700 -0.001455

7.050730 4.778274

2.912708 1.571884

D BASIS,ORBITALS ORB.ENERGY





34.322906

21.874905 14.486510 10.045815 6.283016 3.789798

0.036631 7.758949 124.788453

-1.330089

0.000579 -0.000259 0.000064 -0.000020 AND EXPECTATION -1Dp:;:

-133.6::548 0.187068 0.039874 7.813472 372.797622 -0.005308 -0.286040 -0.591475

-32.1::757

-6.1352869

0.884073 0.871827 1.501463 21.167201

8%::: 31477792 97.646495

-0.wo314 0.069435 0.131449

o.ooD942 8%:~ -0hOB2 -f . y;;

1.504646 0.129268 -1.400814 -0.065118 0.026813 -0.003642 0.001596

-0: 646009

-0.000375 0.000112

-EEf.

-0.348510

-0.648219 -0.018179 0.002344

-0.216898 0.708453 -0.420440 -0.431077 0.836100 0.399000 0.000827 0.001148

-0.5!;368 2.325549 6.132805 0.543257 2.693150 -0.000370 -0.023209 -0.058496 0.136212 0.067414 -0.241472 0.129537 0.195664 -0.451604 -0.000761 0.713540 0.408002

VALUES

4879.168546



3D 3D 4D 4D 50 5D

-541.702139

0.017800

THEOREM

-1.99999916

VALUES 2s

0.004823 19.979044 537.372543 21907.826645



2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

-3152.332675

VIRIAL

KINETIC ENERGY 21266.59557636

1; 6 0

0.8014DO -0.195093

-1.195689 -0.069451 0.035066

-0.009019 0.003390 -0.000749 0.000228

-27.7::642 0.406573

0.187267 3.391704 32.610207 1205.476721 -0.017658 -0.378347 0.021261 0.874206 -0.883032 -0.341456 -0.009492 0.001185 -0.000311 0.000111

0.191403 3.220921

0.010219 0.157599 0.006977 -y;;~; 0: 166936 -0.794488 -0.401454 -0.004766 -0.000462

-1.7::392 1.104197 1.389937

2.886369 9.642194 0.438816 0.679788 19.194157 0.002322 0.047546 -0.000223 -0.121344 0.152488 0.074212 -0.346097 0.008514 0.659063 0.481322

ORB.ENERGY



0:028033 7.685174 72.485271 875.301028

195.311496

28.004568

-0.148652 -0.837603 -0.062617 0.013357 -0.002585 0.000843

0.071444 0.484234 -0.482886 -0.672085 -0.020906 0.002578

-0.025683

4F

-0.193880

IF

17.987746

-0.lL99

F BASIS,ORBITALS

VALUES -19.8:!491 0.408030

-4.5:!865 0.937835 0.986441 1.404040 6.834421 231.066308



1.175181

3.087915



16.893466 9.050056

AND EXPECTATION

VALUES

-8.::443 0.405612

0.192120 2.933717 10.428902 45.755798

-0.402234 -0.690789

0.254034 0.260669 -0.699677 -0.462295

352

Atomic

Data and Nuclear

Data Tables,

Vol. 26. Nos. 314, May/July

lSE1

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE ASTATINE-

SINGLET

85-6 SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

S. TZ OUTER SHELLS

NUCLEAR CHARGE = 85.000000 NO.OF ELECTRONS= 86 TOTAL ENERGY -21266.95788712 S BASIS,ORBITALS

POTENTIAL ENERGY -42533.88185592

ORB.ENERGY



1s 86.304144 IS 55.899514 2s 25 3s 3s 4s 4s 5s 55 65 65 6s

0.020815

-32.1:;369 0.404678 0.184222 3.478343 97.675296 0.000870 0.149134 0.290309 -0.764906 -0.359077 1.321031 -0.583203 -0.704799 -0.022837 0.003591 -0.001037 0.000505 -0.000131

-0.5;;030 2.325916 6.146712 0.543477 2.693552

-0.000011

-0.000151 -0.023725 -0.047841 0.123974 0.074678 -0.247072 0.118367 0.205855 -0.398644 -0.092104 0.527606 0.499758 0.142324

1.589843

-0.000021

-0.000011

AND EXPECTATION VALUES 2P 3P -124.138123 -521.778222 0.178021 0.063130 0.004823 0.036630 19.978823 7.759028 537.367959 124.793136 21908.635908 4879.707144

-27.8:!738 0.406512 0.187213 3.392313 32.621872 1206.043648

-4.5:1357 0.936814 0.984304 1.405859 6.852492 231.665543

-0.1:!461 2.905509 9.874489 0.438090 0.678917 19.184564

-0.015780 -0.398341 0.035980 0.877345 -0.852796 -0.362033 -0.019292 0.003536

0.008432 0.169520 -0.002700 -0.421323 0.508761 0.223776 -0.685594 -0.519613 -0.018636 0.001338 -0.000440

0.002236 0.049475 -0.001337 -0.122129 0.145850 0.082587 -0.282846 -0.096393 0.470685 0.520339 0.209913



56.227760 32.280491 35.396211 21.846383 12.953771 10.040148 7.377488 5.108855 3.307569 2.057727

1.208688

D BASIS,ORBITALS ORB.ENERGY



34.919026 22.184659

15.113177 10.936251 8.835394 5.687451 3.502031

i

-6.l::B58 0.883301 0.870309 1.503109 21.223946

-0.000372 0.000196

ORB.ENERGY

30 30 4D 4D 50 SD 50

0.918553

3s -133.728287 0.187065 0.039873 7.813605 372.810957

-0.000595 0.000337 -0.000132 0.000066

P BASIS,ORBITALS

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

-3152.355179 0.017800 0.000423 84.443884 14291.083277

7.629119 5.382511 3.746510 2.481286

11.289721

i

: 0

VIRIAL THEOREM -2.00000159

-0.005568 -0.286807 -0.545761 1.455132 0.152237 -1.415520 -0.071388 0.030571 -0.004626 0.002344 -0.000814 0.000386 -0.000118

41.886865 37.140837 27.980230 22.028704 13.975721

:

1;

AND EXPECTATION

1s

VALUES 2s -541.732623 0.074706 0.006540 19.968342 1610.966271

KINETIC ENERGY 21266.92396880

0 1: 6 0

0.100287 -0.098724 0.087078 -0.017061 0.008999 -0.002986

0.002184

-0.096327 -1.411202 0.540872 0.003505 0.000542 -0.000618 0.000328 -0.000178 0.000061 -0.000030

0.000010

0.582523 -0.499386 -0.780513 -0.032360 0.010234 -0.001941

0.001427 -0.000075

0.000037

0.018134 0.837604 -0.225047

-1.200838 -0.080090 0.044848 -0.012148 0.004930 -0.001417 0.000657 -0.000208

-0.001100 0.000538 -0.000169

AND EXPECTATION VALUES 3D -106.466436 -19.8::059 0.407974 0.155054 0.191357 0.028033 7.684961 3.221580 72.481337 17.993930 875.259106 195.338259

-1.7:;332 1.103371 1.389718 1.177208 3.100788 28.178576

0.061731 0.487165 -0.329373 -0.738581 -0.098261 -0.005104 0.000815

-0.023613 -0.190608 0.147948 0.377873 -0.127054 -0.726223 -0.329173

-0.131697 -0.839811 -0.087897 0.027462 -0.008275 0.002018 -0.000464

-0.069223 -0.126442 0.343699 0.216736 -0.704565 0.357649 0.499704 -0.781331 -0.461016 -0.002618 -0.002572 0.000494

F BASIS,ORBITALS

353

ORB.ENERGY

4**2>

4F 4F 4F

AND EXPECTATION -8.9::379 0.408280 0.196420 2.929406 10.441622 46.244169

21.191478

-0.138963

12.515182 7.498365

-0.592630 -0.376971

Atomic

Data and Nuclear

VALUES

Data Tables,

Vol. 26. NOS. 314, Mayl~~ly

198’

A. D. MCLEAN

and

R. S. MCLEAN

Roothaan-Hartree-Fock

TABLES.

Atomic Wave Functions, 2 = 55-92

Basis-Set Expansions

See page 207 for Explanations

TABLE RADON+

DOUBLET

P. DOUBLE ZETA

TOTAL ENERGY -21865.99273122 S BASIS,ORBITALS ORB.ENERGY

4**2>

IS 87.245031 1s 55.642674 2s 2s 35 3s 4s 4s 5s 5s 65 6s

41.608342 34.565741 31.033630

21.830499 13.363535

10.292893 7.755002

5.495154 3.710225 2.378160

P BASIS,ORBITALS ORB.ENERGY


2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

56.591390 34.748957 37.223045 22.060431

12.988463 9.732160 7.584179 5.277789 3.365298 2.067425

D BASIS,ORBITALS ORB.ENERGY





30 3D 40 40 5D 50

AND EXPECTATION

0.017592 O.WO413 85.443224

14630.962734

0.005749 0.001874

o.oDD973 -0.DODD67

0.000161 -0.000089 o.OODD34

-0.OOOD91

-0.woDo9

0.006030

o.oOODo3

AND EXPECTATION VALUES 2P 3P -536.993674 -128.965532 0.062349 0.175615 0.004704 0.035645 20.227170 7.865767 550.748280 128.208950 22727.231111 5076.742142 -0.094281

-1.221086 0.336777 -0.003622 0.003007 -0.002863 0.001378 -0.000575 0.000150 -0.OODO52 AND EXPECTATION

74.523954

912.089116

34.671110

-0.150093 -0.836412 -0.062056

6.507013 4.003748

0.023162 0.592822 -0.892089 -0.418260 -0.006156

-0.000741 o.OOD330

22.173478

14.712496 10.255951

1651.048783

-0.002254

7.793526

0.013497 -0.002641 0.000858

1: 4 5

KINETIC ENERGY 21865.96442030

VIRIAL

THEOREM

-2.00000129

VALUES

-557.2:;475 0.073795 0.006381 20.216024

0.923735 0.095023 -0.089460 0.087292 -0.024387

-110.9~:577 0.152860 0.027240

1; 6 0

0.00533333333

POTENTIAL ENERGY -43731.95715152

-3230.6::861

86-l SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 86.000000 NO.OF ELECTRONS= 85 VECTOR COUPLING COEFFICIENTS KPPO= -0.06666666667 KPPP=

of Tables

0.018766 0.718150 -0.107617

-1.190536 -0.071971 0.041912

-0.014190 0.004972 -0.w1145

0.000381

-138.7::931 0.184605 0.038830

7.919638

0.184291 3.281802 18.654543 209.642855

0.072399 0.487184 -0.484176

-0.671775 -0.020668 0.002457

-7.2::250 0.862145 0.828690

382.940609

100.946688

-0.004465 -0.296620 -0.210340 1.254622 -0.118553

-0.000061

-1.294521 -0.048333 0.022813 -0.005612 0.002168 -0.000523

0.000159

-29.7&86 0.399871 0.181124 3.450355 33.736604 1264.306126 -0.019537

-0.331999 -0.022571 0.870224 -0.944424 -0.279220

-0.010319 0.001724 -0.000554 0.000249

VALUES -21.6:!867 0.400445

-34.2:;475 0.398386 0.178522 3.535608

0.155420 0.075575 -0.6016Dl -0.140515 1.154887

-0.981855

1.542634 22.431833

0.000126 -0.027653 -0.008956

-0.623169

-0.240203 0.241727 0.133722 -0.483090 -0.059627

0.251794 -0.825605 -0.435329 -0.002817 -0.001027

-5.5:;975

0.912373 0.933121 1.445871 7.260528 249.520043

0.190805 -0.697139 -0.525137 -0.017182 0.000254

-0.026910 -0.200412 0.260649

0.003446 0.049516 0.007344 -0.147103 0.195906 0.092202 -0.356882 -0.108865 0.637272 0.494060

DRB.ENERGY

4**2>

4F 4F

0.691140 0.433255

-0.7:;982 2.422757 6.608226 0.518546 0.989788

F BASIS,ORBITALS

1.059731 1.276912 1.225398 3.356469 31.170364

0.099901 0.041815

29.604147

0.010770 0.141338 0.023013 -0.423378 0.568142

-2.6;!825

2.104604 4.955903 0.599475 3.389585

0.000786 -0.073678 -0.012323 0.247443 0.113640 0.634723

-0.320753 -0.005615 -0.000431 -0.000033 0.000069

-1.lE319

17.235210 9.299876

AND EXPECTATION 4F

VALUES

-10.392242 0.395861 0.182747

3.001227 10.897181 48.769021 -0.399589

-0.691305

0.275244 -0.702077 -0.462072

354

Atomic

Data and Nuclear

Data Tables.

Vol. 26, Nos. 3/4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

2 = 55-92

TABLES. Basis-Set Expansions See page

207 for

Explanations

of Tables

TABLE 86-2 RADON+ DOUBLET

P. TZ OUTER SHELLS

NUCLEAR CHARGE = 86.000000 NO.OF ELECTRONS= 85 VECTOR COUPLING COEFFICIENTS KPPO= -0.06666666667 KPP2= TOTAL ENERGY -21866.35349464 S BASIS,ORBITALS ORB.ENERGY

IS 1s 25 25 3s 3s 4s 4s 5s 55 6s 65 6s

87.234845 55.380038 42.112846 35.212324 28.777007 21.913795 13.918947 11.136223 7.751171 5.424077 3.954374 2.741441 1.994743

P BASIS,ORBITALS ORB.ENERGY
4**2>

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

56.835496 34.250799 36.902557 22.113255 12.995613 10.103884 7.885203 5.576243 3.855271 2.642249 1.811813

0 BASIS,ORBITALS ORB.ENERGY CR>

4**2>

3D 3D 4D 4D 5D 5D 5D

34.856956 22.270060 14.916113 10.472009 7.062066 4.707856 3.058325

SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

D 1: 6 0

1; 4 5

: : 0

i

0.00533333333

POTENTIAL ENERGY -43732.64996654

AND EXPECTATION VALUES 1s -3230.653192 -557.2:;902 0.017592 0.073796 0.000413 0.006381 85.443220 20.215732 14630.953987 1651.004281

KINETIC ENERGY 21866.29647190

VIRIAL THEOREM -2.00000261

3s -138.761438 0.184602 0.038828 7.919781 382.961718

-34.222567 0.398338 0.178480 3.536122 100.980918

-7.2:;921 0.861490 0.827444 1.544099 22.484858

-1.1:;723 2.104374 4.956740 0.599533 3.388430

0.023472 0.596429 -0.799698 -0.515781 -0.005803 0.001268 -0.000055 0.000139 -0.000062 0.000028 -0.000013 0.000008 -0.000003

-0.005131 -0.297434 -0.205914 1.204529 -0.058566 -1.298110 -0.054829 0.023145 -0.003849 0.002009 -0.000856 0.000472 -0.000162

0.000847 0.154773 0.117519 -0.642464 -0.201540 1.224343 -0.738128 -0.567206 -0.015536 0.001500 -0.000518 0.000315 -0.000086

0.000025 0.072706 0.049050 -0.292031 -0.140310 0.664244 -0.462587 -0.424232 0.830897 0.431053 -0.009648 0.007810 -0.002212

-0.000026 -0.027545 -0.019152 0.111550 0.055822 -0.258578 0.178062 0.189699 -0.457468 -0.097342 0.547817 0.483477 0.120038

-537.0:!649 0.062350 0.004704 20.226950 550.739888 22727.138355

VALUES 3P -129.010633 0.175614 0.035644 7.865865 128.213532 5077.172183

-29.8;;518 0.399817 0.181077 3.450878 33.745988 1264.690122

-5.5:;293 0.911533 0.931429 1.447517 7.278268 250.151938

-0.7K393 2.423530 6.620183 0.518590 0.990022 29.622591

-0.092259 -1.269682 0.386777 -0.002524 0.003353 -0.003447 0.001734 -0.000875 0.000357 -0.000207 0.000068

0.018612 0.744532 -0.131290 -1.192874 -0.086566 0.056208 -0.018926 0.007827 -0.002761 0.001514 -0.000485

-0.018410 -0.347518 -0.010744 0.872217 -0.918065 -0.288962 -0.030056 0.007467 -0.002926 0.001712 -0.000534

0.009743 0.149907 0.016408 -0.423710 0.537780 0.227725 -0.585009 -0.624350 -0.040688 0.003538 -0.001782

0.003405 0.051417 0.006216 -0.147927 0.189736 0.095001 -0.281159 -0.210559 0.375056 0.552093 0.239344

0.924473 0.094557 -0.078686 0.070002 -0.020335 0.008850 -0.003265 0.002479 -0.000791 0.000478 -0.000236 0.000141 -0.000050 AND EXPECTATION

AND EXPECTATION VALUES 3D 40 -111.040506 -21.670070 0.152862 0.400396 0.027240 0.184252 7.793357 3.282359 74.520345 18.659921 912.025947 205.680267 -0.144522 -0.837687 -0.068912 0.016834 -0.004749 0.002396 -0.000712

0.068987 0.489173 -0.438101 -0.705552 -0.033422 0.004366 -0.000740

F BASIS,ORBITALS -2.6;!029 1.059048 1.276899 1.227266 3.368785 31.328574 -0.026429 -0.199283 0.224609 0.325188 -0.509694 -0.571888 -0.102944

355

ORB.ENERGY CR,



d/R**2> WR**3> 4F 4F 4F

21.576221 12.791371 7.730757

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-10.4::864 0.398246 0.186509 2.997254 10.910635 49.267994 -0.137811 -0.592713 -0.375100

Data Tables,

Vol. 26. NOS. 3/4, May/July

193

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE RADON SINGLET

S. DOUBLE

ZETA

SYMETRY SPECIES NUR8ER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHAR5E = 86.000000 NO.OF ELECTRONS= 86 TOTAL ENERGY

POTENTIAL ENERGY -43732.77981725

-21866.39438386 S 8ASIS.OR8ITALS ORB.ENERGY

IS

87.312333

IS

56.797017

2s 25 35 3S 4S 45 5s 5s 65 6S

42ADo973 37.844273

29.120098 22.206436

13.829541 11.216290 7.721593 5.4&73 3.633855 2.245020

P BASIS,ORBITALS ORB.ENERGY CR,

4**2>

cl/R*2, cl/R**3> 2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

56.606115 34.943412 37.376331 22.035504

12.941120

0.017592





34.587573 22.146159

0.020000 0.580790 -0.503733 -0.769134 -0.035158 0.008775 -0.001851

0.001999

0.001419

-D-ODD528 0.000258 -0.000069 0.000022

-0.ODO365 0.000167 -0.000043 o.DOOO14

AND EXPECTATION -536.6:!212 0.062349 0.004704 20.227165 550.747884

22727.169200

0.175615 0.035645 7.865770 128.208361

9076.607634

0.002717 0.001297

AND EXPECTATIDN -110.6:!773 0.152860 0.027240

7.793513 74.523179

912.051049 -0.152240

14.678489

-0.835115 -0.060879

10.228707 6.478137 3.969327

0.013177 -0.002551 0.000825

1: 8

VIRIAL THEOREM -2.OOOODO41

-138.3%00 0.184605 0.038830

7.919612 382.956782 -0.005111 -0.286410 -0.693242 1.602744

0.116944 -1.385308 -0.067332 0.031223 -0.004673 0.002046

-0.000491 0.000148

-33.$224 0.398392 0.178528 3.535558

-6.8:735 0.862277 0.828975

100.949127 0.000503 0.149647 0.355132 -0.827683 -0.307924

1.268904 -0.718909 -0.571926 -0.019224 0.002710 -0.000532 0.000207

1.542374 22.424641 -0.000441 0.070785 0.146017 -0.362740 -0.195394 0.687507 -0.459609

-0.412469 0.817757 0.428741 0.002858

0.001009

-0.8%84 2.156687 5.229043 0.585399 3.201125 -0.000172 -0.025473 -0.064287 0.145969

0.068215 -0.253619 0.156971 0.198554 -0.467743 -0.043082 0.706552 0.419782

VALUES

-128.6;!900

-0.093562 -1.206343 0.320013 -0.003776

-0.000532 0.000132 -0.OODO43

ORB.ENERGY

1651.013502

-0.112863 0.102243 -0.015860 o.DO7140 -0.002633

5.107333 3.223494

1.882861

0.006381 20.216003

0.918813 0.099503

-0.002547

7.381950

0.073795

o.DOO413 85.U3216

KINETIC ENERGY 21866.38543339

1; 6 0

VALUES

-556.8iiOl4

-3230.2::608

9.438589

D BASISJJRBITALS

30 30 ID 40 50 50

AND EXPECTATION

14631.024845

86-3

0.018423 0.709240 -0.099467

-1.189990 -0.065978 0.037122

-0.013673 0.004768 -0.OOlD56 o.ODO334

-29.4:;042 0.399869 0.181121 3.450330 33.735439

1264.199823 -0.019503 -0.327411 -0.025633 0.868741 -0.974999 -0.256037 -0.001721 0.000115 -0.000236 O.OODlD9

VALUES -21.3:726 0.400452

0.184298 3.281730

-0.027306 -0.2ODo21 0.264939 0.269478 -0.710818 -0.453080

0.002332

2.540123 7.330412

0.495319 0.888076 26.180275

0.011233 0.138043 0.025798 -0.424160 0.599260 0.148106 -0.760117 -0.454609 -0.009659

0.003263 0.045828 0.007394 -0.138186

0.194075 0.074097 -0.371635

0.000184

-0.045680 0.657237 0.474326

ORB.ENERGY



1.280852 1.224195

0.073620 0.486272

-0.019765

-0.4!!973

7.270955 249.963107

-2.3::737 1.061080 3.350590 31.107161

-0.491432

0.911749 0.931602 1.446801

F BASIS,ORBITALS

18.653776 205.633730

-0.665607

-5.2::478

356

4F 4F

17.240553 9.301877

Atomic

Data and Nuclear

AND EXPECTATION 4F -10.051137 0.395858 0.182741 3.001232 10.897377 48.772249

VALUES

-0.399219 -0.691660

Data Tables,

Vol. 26. Nos. 3/4, May/July

1961

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page

207 for

TABLE RADON SINGLET

S. TZ OUTER SHELLS

S BASIS,ORBITALS ORB.ENERGY CR>

1s IS 25 25 35 3s 4s 4s 5s 5s 6s 65 6s

87.373784 56.624990 43.123745 38.479478 29.476068 22.509802 14.139969 11.863211 8.321459 6.099416 4.442172 3.055929 2.021792

P BASIS,ORBITALS ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

57.346797 34.283119 37.011888 22.122123 12.981119 10.138115 8.176946 5.721761 3.866922 2.539973 1.617367

D BASIS,ORBITALS ORB.ENERGY



3D 30 4D 4D 50 50 5D

35.466021 22.501068 15.367456 10.860812 7.625183 5.241575 3.368781

POTENTIAL ENERGY -43733.53192839

AND EXPECTATION

of Tables

86-4 SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 86.000000 NO.OF ELECTRONS= 86 TOTAL ENERGY -21866.75733777

Explanations

KINETIC ENERGY 21866.77459063

1: 6 0

1;

D 7

:

VIRIAL THEOREH -1.99999921

VALUES

-3230.3;;766 0.017592 0.000413 85.443208 14631.101382

-556.9:;528 0.073796 0.006381 20.215715 1650.978680

-138.4:;652 0.184602 0.038828 7.919754 382.978852

-33.9E514 0.398345 0.178487 3.536064 100.974242

-6.9::844 0.861611 0.827704 1.543875 22.479195

-o.B~:818 2.156609 5.232015 0.585479 3.199903

0.914923 0.105579 -0.110933 0.098008 -0.016849 0.008134 -0.004124 0.003440 -0.000985 0.000585 -0.000222 0.000105 -0.000030

0.020375 0.582677 -0.301672 -0.969816 -0.040777 0.010217 -0.002958 0.002443 -0.000649 0.000361 -0.000133 '0.000062 -0.000017

-0.006387 -0.285280 -0.605815 1.478227 0.227310 -1.444274 -0.098171 0.052637 -0.008336 0.004300 -0.001408 0.000617 -0.000170

0.000506 0.150333 0.284370 -0.731877 -0.382876 1.302843 -0.458841 -0.801056 -0.041530 0.007806 -0.002173 0.000930 -0.000212

0.000252 0.069886 0.133934 -0.342656 -0.214756 0.685594 -0.225569 -0.648082 0.562605 0.668222 0.038180 -0.002512 0.000925

-0.000067 -0.025779 -0.048880 0.125690 0.082243 -0.258876 0.077132 0.274448 -0.297507 -0.276335 0.350882 0.605429 0.239437

AND EXPECTATION VALUES 2P -536.674341 -128.6:;062 0.062350 0.175614 0.035644 0.004704 20.226947 7.865862 128.214287 550.741647 22727.608123 5077.335329

-29.4::875 0.399816 0.181077 3.450944 33.748160 1264.872674

-5.2::215 0.910900 0.929898 1.448392 7.286370 250.432035

-0.4;!860 2.543091 7.366401 0.495281 0.888411 26.202941

-0.017647 -0.348115 -0.010923 0.871586 -0.921276 -0.280914 -0.033355 0.005926 -0.002017 0.001020 -0.000314

0.009041 0.151387 0.015082 -0.422355 0.522636 0.260114 -0.523510 -0.698814 -0.048002 0.005505 -0.001595

0.002977 0.048790 0.005421 -0.138574 0.172208 0.102625 -0.235891 -0.237595 0.368508 0.576168 0.244708

-0.085784 -1.282888 0.393685 -0.001979 0.003228 -0.003456 0.001678 -0.000714 0.000245 -0.000125 0.000040

0.017404 0.745735 -0.130610 -1.193032 -0.090677 0.061630 -0.020305 0.006073 -0.002005 0.000964 -0.000297

AND EXPECTATION VALUES 30 -110.698720 -21.3::194 0.152863 0.400404 0.027240 0.184260 7.793320 3.282359 74.522235 18.659818 912.182245 205.661750 -0.129673 -0.843154 -0.081210 0.019903 -0.006047 0.002849 -0.000733

0.060559 0.493446 -0.347736 -0.770507 -0.057864 0.007102 -0.DO1186

F BASIS,ORBITALS -2.3::380 1.060451 1.281078 1.226047 3.362852 31.268559 -0.023322 -0.199950 0.173729 0.374445 -0.335258 -0.651391 -0.199959

357

ORB.ENERGY CR>



4F 4F 4F

21.835814 12.944087 7.800165

Atomic

Data and Nuclear

AND EXPECTATION 4F -10.105025 0.398227 0.186467 2.997280 10.911084 49.277613

VALUES

-0.129367 -0.586857 -0.389158

Data Tables.

Vol. 26. Nos. 314. May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE 87-1 FRANCIUM+

SINGLET

S. DOUBLE

ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 87.OWOOO NO.OF ELECTRONS= 86 TOTAL ENERGY -22475.38041465 S 8ASIS,OR8ITALS



86.442551 14974.929641

1691.537531

0.922627 0.096585

0.022166 0.593330

IS 88.274410 1s 56.404640 42.825010 36.888480 29.652669 22.384727

13.942070 11.320730 7.906249 5.655946 3.855204 2.482531

P 8ASIS,OR8ITALS ORB.ENERGY CR>



56.300861 34.954066 37.323666 22.373475 13.167762 9.848177 7.807806 5.484200

3.519632 2.167385

D BASIS.ORBITALS ORB.ENERGY

d/R**2> 3D 30 40 40 50 50

35.052870 22.478680

14.924573 10.454869 6.688465

4.163947

-572.3::641 0.072907 0.006228 20.463399

-0.088872 0.078806

-0.677123 -0.623581

-0.017869

-0.018513

0.007452 -0.002905 0.002261 -0.WO637 O.OOO320

0.003873 -0.OW677 o.ooo59o -0.WOl75 O.WW78

-0.000091

-0.OOW21

o.OWo30

0.000007

AND EXPECTATION

KINETIC ENERGY 22475.36252158

1:

:

6 0

5 0

3 0

0.841549 0.789273 1.583366 23.720771

6s -1.291234 2.017048 4.547973 0.626873 3.753740

-0.019139 0.002916 -0.000604 0.000239

-0.000236 0.073629 0.069707 -0.300470 -0.173201 0.684617 -0.492706 -0.401848 0.825975 0.430082 0.002611 0.001225

-0.000125 -0.028232 -0.032358 0.123536 0.085897 -0.269399 0.183687 0.202025 -0.495584 -0.065084 0.706292 0.423367

-143.2&41 0.182205 0.037825 8.025836 393.256585

-35.7::082 0.392231 0.173035 3.593515 104.320585

-0.005519 -0.294232 -0.343087 1.296560 0.042505 -1.350490 -0.064303 0.030737 -0.004910 0.002197 -0.000558 0.000169

0.000833

-7.7:;549

8%z -0: 674385 -0.258732 1.246692 -0.768613 -0.526985

VALUES

-133.3::929 0.173270 0.034698 7.972744 131.676641 5279.012717

-31.2:;362 0.393365 0.175258 3.509135 34 A80597 1324.454475

-5.9z525 0.887165 0.881438 1.489475 7.718153 269.585825

-0.7:!827 2.306437 5.984237 0.545500 1.101368 33.637946

-0.108371 -1.206770 0.337216 -0.004320 0.003483 -0.003422 0.001715 -0.000700

0.021547 0.723885

-0.021297 -0.336135 -0.021472 0.878738 -0.960280 -0.265906 -0.009754 0.001727 -0.000563 0.000219

X%~~ 0:023299 -0.434921 0.584321 0.199858 -0.697729 -0.537196 -0.016602 O.Wll95

0.003875 0.052261 0.007617 -0.155099 0.206442 0.101520 -0.373168 -0.120427 0.652429 0.484028

-0.OWO60 AND EXPECTATION 3D -115.050167 0.150729 0.026480

-0.113932 -1.192639 -0.073432 0.044441

-0.015929 0.005467

-0.001206 0.000394 VALUES

-22.8%21 0.393136 0.177569

7.901900 76.591524 949.917880

3.342693 19.333447 216.334854

-0.150764 -0.835942 -0 -061646 0.013715

0.072997 0.490254

-0.002679 O.OW866

0

VIRIAL THEOREM -2.00000080

-551.8ti480 0.061588 0.004590 20.475290 564.285234 23566.040628

0.000176

2F 1

VALUES

-3309.2;:691 0.017388 o.WO404


2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

AND EXPECTATION

ORB.ENERGY



2s 2s 3s 35 4s 45 5s 55 65 65

POTENTIAL ENERGY -44950.74293623

1;

-0.487855 -0.669423 -0.019914 0.002351

F BASIS,ORBITALS

-2.92250 1.021490 1.184758 1.272952 3.621852 34.393035 -0.027834 -0.206668 0.269119 0.284840 -0.717020 -0.449710

358

AND EXPECTATION 4F

-11.368717 0.386607 0.174076 3.068451

ORB.ENERGY



d/R**2> <1/R**3> 4F 4F

11.374097

51.904599

17.584075 9.552362

Atomic

Data and

VALUES

-0.396407 -0.692434

Nuclear

Data Tables,

Vol. 26. NOS. 314. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

TABLES.

Atomic

Wave

Functions,

Z = 55-92

Basis-Set Expansions

See page 207 for Explanations of Tables

TABLE FRANCIUM

SINGLET

S. TZ OUTER SHELLS

NUCLEAR CHARGE = 87.000000 NO.OF ELECTRONS= 86 TOTAL ENERGY -22475.72688551 S BASIS,ORBITALS ORB.ENERGY

15 1s 2s 2s 3s 3s 4s 4s 5s 5s 6s 6s 6s

88.290827 56.440566 43.019506 37.197079 29.305993 22.501292 14.077115 11.509441 8.065032 5.801028 4.170487 2.942657 2.146726

P BASIS,ORBITALS ORB.ENERGY CR>

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

57.117758 34.195153 36.960326 22.442682 13.215585 10.450471 8.058013 5.728515 3.844795 2.575335 1.790800

0 BASIS,ORBITALS ORB.ENERGY

4**2>

30 30 40 40 50 50 50

35.376848 22.628471 15.212213 10.753708 7.424552 5.095024 3.370134

POTENTIAL ENERGY -44951.38211766

AND EXPECTATION VALUES 1s -3309.311652 -572.3:;476 0.017388 0.072908 0.000404 0.006228 86.442547 20.463122 14974.954331 1691.494123 0.921599 0.098008 -0.090651 0.079698 -0.018369 0.008573 -0.003544 0.002855 4.000902 0.000544 -0.000249 0.000152 -0.000052

0.021992 0.593082 -0.624181 -0.674843 -0.021020 0.005174 -0.001047 0.000892 -0.000277 0.000152 -0.000067 0.000040 -0.000014

AND EXPECTATION VALUES 2P 3P -551.868962 -133.362173 0.061589 0.173268 0.004590 0.034697 20.475081 7.972849 564.280232 131.681870 23566.702028 5279.523918 -0.097985 -1.298825 0.424312 -0.001662 0.003175 -0.003222 0.001490 -0.000732 0.000272 -0.000165 0.000060

0.019444 0.769734 -0.154297 -1.196930 -0.090769 0.058914 -0.017688 0.007088 -0.002253 0.001295 -0.000458

AND EXPECTATION VALUES 30 -115.092442 -22.91160019 0.150730 0.393093 0.026480 0.177536 7.901749 3.343227 76.588885 19.338640 949.902117 i !16.365609 -0.141676 -0.838788 -0.071540 0.018394 -0.005515 0.002794 -0.000781

0.067566 0.493353 -0.423009 -0.717030 -0.037026 0.004298 -0.000564

87-2 SYHMETRY SPECIES NUM8ER OF BASIS FUNCTIONS= NUM8ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION = KINETIC ENERGY 22475.65523215

0 1: 6 0

:

1: i

: 0

i

VIRIAL THEOREM -2.00000319

4s -35.781670 0.392189 0.172999 3.593982 104.346868

5s -7.742752 0.840972 0.788199 1.584740 23.771138

-1.2:;604 2.016814 4.548429 0.626931 3.752410

0.000879 0.153789 0.189771 -0.680971 -0.301155 1.281597 -0.694765 -0.596893 -0.022492 0.003472 -0.001075 0.000638 -0.000178

0.000124 0.072944 0.084652 -0.315227 -0.188320 0.697437 -0.420322 -0.481550 0.771418 0.492352 0.003378 0.003775 -0.000848

-0.000124 -0.028201 -0.034854 0.124984 0.074824 -0.276835 0.159290 0.226922 -0.445517 -0.146941 0.530528 0.485511 0.148010

-31.2:!540 0.393317 0.175217 3.509629 34.889912 1324.884366

-6.0:!492 0.886436 0.880013 1.491000 7.735271 270.218888

-0.7&90 2.307253 5.995328 0.545511 1.101369 33.645955

-0.018562 -0.362360 -0.001309 0.882002 -0.903762 -0.301911 -0.033712 0.007810 -0.002605 0.001549 -0.000550

0.009936 0.158970 0.012899 -0.435879 0.534771 0.247505 -0.594124 -0.625777 -0.033977 0.004940 -0.001534

0.003463 0.056247 0.004805 -0.155890 0.190333 0.111251 -0.304101 -0.206419 0.476922 0.534208 0.154327

-143.2;:729 0.182202 0.037824 8.025992 393.274834 -0.005738 -0.293529 -0.365254 1.305267 0.086300 -1.376700 -0.072708 0.036164 -0.006411 0.003374 -0.001354 O.DOO774 -0.000257

F BASIS,ORBITALS -2.9::408 1.020812 1.184383 1.274722 3.633784 34.551644 -0.026599 -0.205653 0.220238 0.349040 -0.458576 -0.593778 -0.136194

359

ORB.ENERGY

WR**2>

4F 4F 4F

21.842803 13.009445 7.940233

Atomic

Data end Nuclear

AN0 EXPECTATION 4F -11.420113 0.388769 0.177413 3.064670 11.386964 52.397933

VALUES

-0.140307 -0.593919 -0.368675

Date Tables,

Vol. 26. NOS. 3/4, May/July

198:

A. D. MCLEAN

and It. S.

MCLEAN

botbaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE FRANCIUM

DOUBLET

S. DOUBLE ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUHBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 87.OOWOO NO.OF ELECTRONS= 87 VECTOR COUPLIN6

87-3 1: 6 1

1: i

COEFFICIENTS

Ksso= -1.0OOOo000000 TOTAL ENERGY -22475.49757320 S EASIS,OREITALS ORE.ENERGY CR>



1s 88.300429 56.395568

POTENTIAL ENERGY -44950.98183878

AND EXPECTATION -3309.1:;989 0.017388

0.000404 86.442551

14974.965484

2s

43.110217

-0.094833

2s 3s 3s 4s 4s 5s 55 65

37.360113 30.105050 22.468768 13.908451 11.385237 8.180626 5.925065 3.991339

0.084050 -0.017781 0.007141 -0.003204 0.002640 -0.000789 0.000387 -0.000112 0.000046 -0.000013 0. oowo5

6s

7s 7s

2.593843

1.523170 0.896563

P EASIS,OREITALS ORE.ENERGY




54.843876 39.201266 36.061413 22.418502 13.357342 10.445579 7.647915 5.363801

6P

3.462468

6P

2.114727

0 EASIS,ORBITALS ORE.ENERGY



30 3D 40 40 50 50

35.105449 22.495690 14.953240 10.475872 6.691612 4.165706

0.072907

0.006228 20.463401 1691.538727 8%:;: -0: 603831 -0.693625 -0.022578 0.004192 -0.OW876 O.WO780 -0.000236 o.wo104 -0. WW28 0.000012 -0.000003 0.000001

AND EXPECTATION

-551.6:iO86

0.173270

0.004590 20.475274 564.278112 23564.367004

0.034698 7.972806 131.675786 5278.531561

-0.133788 -0.863758 -0.007438 -0.W8161 0.005484 -0.004799 0.001836 -0.000848 0.000226 -0.ww77

0.024151 0.540615 0.087578 -1.193839 -0.080105 0.045180 -0.011639 0.004661

AND EXPECTATION

-114Ai832

3s -143.061847 0.182205 0.037825 8.025842 393.262339 -0.005998 -0.293368 -0.376158 1.309237 0.084975 -1.369003 -0.072299 0.037505 -0.006508 0.002797 -0.wo703 0.000268 -0.000077 0.000030

VALUES 3P

-133.150537

0.061588

VIRIAL

THEOREM

-2.00000059

VALUES

-572.1&12

0.920989 0.099030

KINETIC ENERGY 22475.48426559

-0.w1112

0.000363

0.000634 0.154426

0.176357 -0.657484 -0.282518 1.247968 -0.757134 -0.530827 -0.021938 0.002603 -0.000531 0.000263 -ylo~~

8%:::: lb369 7.716735 269.474295

-0.021028 -0.255973 -0.117423 0.887799 -0.861032 -0.358642 -0.019949 0.003963 -0.000937 0.000325

X%zi 0:066124 -0.441380 0.532200 0.233457 -0.731655 -0.485917 -0.012066 0.000537

0.026480 0.150729 7.901898 76.591871 949.941112

E:E 3:342698 19.333476 216.333475

-0.149444 -0.836723 -0.062302 0.013797 -0.002687 0.000872

0.072218 0.490876 -0.482108 -0.674521 -0.020550 0.002492

-0.027510 -0.205920 0.266132 0.287797 -0.716051 -0.450750

360

-0.1:;454 6.614945 49.115893 0.181456 0.227957

-0.woo17 0.073229 0.075901 -0.300672 -0.175115 0.674669 -0.453272 -0.451888 0.723980 0.542026

-0.000196 -0.028114 -0.034545 0.123296 0.066974 -0.265711 0.164577 0.227860 -0.437089 -0.154656 0.657675 0.484691 0.014985 -0.002162

-0.000129 0.006900 0.003957 -0.023684 -0.019134 0.065300 -0.045996 -0.044628 0.096631 0.046392 -0.207386 -0.026172 0.516900 0.604330

-0.6;:957 2.316682 6.047872 0.543619 1.093961 33.382065 0.003756 0.039882 0.022696 -0.156582 0.185151 0.110718 -0.386022 -0.085866

0.673213 0.458628

ORB.ENERGY CR>

4**2>

4F 4F

65 -1.125710 2.017578 4.553369 0.626964 3.757016

0.011617

F BASIS.OREITALS

-2.7::492 1.021566 1.184936 1.272851 3.621273 34.386064

5s -7.561943 0.841527 0.789232 1.583421 23.723831

-0.000169 0.000124 -0.000047

5P -5.821602

-31.0&91 0.393365 0.175258 3.509069 34.876810 1323.943307

VALUES

-22.7::923

-35.5::054 0.392230 0.173035 3.593548 104.319604

17.584733 9.552604

Atomic

AND EXPECTATION

VALUES

-11.2;488 0.386607 0.174076

3.068447 11.374087 51.904776 -0.396361 -0.692479

Data and Nuclear

Data Tables.

Vol. 26, Nos. 314, May/July

1931

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic

Wave

Functions.

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE 87-4 FRANCIUM

DOUBLET

S. TZ OUTER SHELLS

NUCLEAR CHARGE = 87.000000 NO.OF ELECTRONS= 87

SYMETRY SPECIES NWBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

1; 6 1

1: :

0 : 0

VECTOR COUPLING COEFFICIENTS KSSO= -1.00000000000 TOTAL ENERGY -22475.84434743 S BASIS,ORBITALS ORB.ENERGY sR>



IS 1s 25 2s 3s 3s 4s 4s 5s 5s 6s 6s 7s 7s 75

88.302757 56.471078 43.126215 37.429574 29.789384 22.506600 13.981041 11.467289 8.177412 5.923457 4.043983 2.655814 1.752704 1.124265 0.752031

P BASIS,ORBITALS ORB.ENERGY CR>



2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

55.557654 39.512698 35.660474 22.505765 13.449310 10.998546 7.951903 5.682714 3.898842 2.628489 1.758646

0 BASIS,ORBITALS ORB.ENERGY

30 30 40 40 50 50 50

35.327863 22.606766 15.167110 10.707784 7.313713 4.962524 3.257283

POTENTIAL ENERGY -44951.62498631

AND EXPECTATION

KINETIC ENERGY 22475.78063888

VIRIAL THEOREM -2.00000283

VALUES

-3309.1::769 0.017388 0.000404 86.442547 14974.968710

-572.2::117 0.072908 0.006228 20.463122 1691.493551

3s -143.105223 0.182202 0.037824 8.026004 393.278807

4s -35.613594 0.392188 0.172998 3.593995 104.346102

5s -7.575201 0.840953 0.788167 1.584790 23.772936

6s -1.127217 2.017027 4.550936 0.627062 3.756259

7s -0.117893 6.629393 49.544121 0.181542 0.229043

0.920819 0.099092 -0.094149 0.083075 -0.017807 0.007674 -0.003380 0.002771 -0.000833 0.000432 -0.000143 0.000071 -0.000032 0.000019 -0.000008

0.021891 0.592789 -0.590338 -0.706050 -0.023117 0.004864 -0.001027 0.000891 -0.000265 0.000124 -0.000039 0.000019 -0.000009 0.000005 -0.000002

-0.005945 -0.292888 -0.387228 1.317836 0.097193 -1.378076 -0.074280 0.038298 -0.006602 0.002996 -0.000862 0.000397 -0.000176 0.000104 -0.000041

0.000723 0.153964 0.188757 -0.670983 -0.297249 1.265022 -0.722836 -0.565061 -0.022880 0.002838 -0.000633 0.000345 -0.000127 0.000075 -0.000029

0.000079 0.072975 0.083836 -0.309978 -0.182824 0.684661 -0.429175 -0.476250 0.726663 0.538636 0.011336 0.000146 0.000070 -0.000012 -0.000003

-0.000174 -0.028097 -0.036184 0.125006 0.071120 -0.270384 0.157498 0.233076 -0.431627 -0.162085 0.630177 0.506564 0.026263 -0.002891 0.000992

-0.000006 0.006668 0.007376 -0.027912 -0.017701 0.064398 -0.038931 -0.053078 0.102782 0.040196 -0.187496 -0.065596 0.308751 0.571746 0.274325

-551.7::40* 0.061589 0.004590 20.475064 564.271794 23564.692298

VALUES 3P -133.193585 0.173268 0.034697 7.972917 131.680937 5278.973550

-31.0:;324 0.393318 0.175218 3.509555 34.885855 1324.335809

-5.8!:636 0.886491 0.880130 1.490891 7.733364 270.053382

-0.6&71 2.318075 6.064304 0.543581 1.093786 33.384507

-0.119376 -0.870810 -0.015663 -0.008117 0.007170 -0.006579 0.002379 -0.001303 0.000502 -0.000279 0.000091

0.020561 0.536725 0.104296 -1.198026 -0.101558 0.063342 -0.014581 0.006841 -0.002328 0.001235 -0.000395

-0.017763 -0.257101 -0.126610 0.891596 -0.764262 -0.437076 -0.040914 0.010390 -0.003310 0.001757 -0.000558

0.009463 0.113338 0.068652 -0.441782 0.452291 0.316581 -0.606792 -0.599047 -0.032125 0.003314 -0.000906

0.003300 0.039915 0.024554 -0.157558 0.160003 0.132397 -0.303905 -0.198237 0.445493 0.554060 0.172742

AND EXPECTATION

AND EXPECTATION VALUES 30 -114.923973 -22.7:;755 0.150730 0.393095 0.026480 0.177538 7.901758 3.343197 76.588873 19.338337 949.893791 216.364871 -0.142979 -0.838407 -0.070146 0.017791 -0.005160 0.002614 -0.000749

0.068333 0.492964 -0.432882 -0.710132 -0.034219 0.004230 -0.000601

F BASIS,ORBITALS -2.8;;710 1.020925 1.184694 1.274598 3.633105 34.543104

ORB.ENERGY





-0.026843 -0.205673 0.226670 0.341699 -0.496813 -0.579905 -0.110823

4F 4F 4F

361

21.999708 13.112089 7.990990

Atomic

AND EXPECTATION 4F -11.251822 0.388749 0.177377 3.064721 11.387414 52.404292

VALUES

-0.134910 -0.589290 -0.378517

Data and Nuclear

Data Tables,

Vol. 26. Nos. 314, May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207for Explanations of Tables

TABLE RADIUM+

DOUBLET

S. DOUBLE ZETA

88-l SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 88.000000 NO.OF ELECTRONS= 87

1:

Ii

i

2F

6 i

VECTOR COUPLING COEFFICIENTS KSSO= -1.00000000000 TOTAL ENERGY

POTENTIAL

-17492.79620075 S BASIS,ORBITALS ORB.ENERGY

4**2>

89.293785 57.129497

43.319981 37.587922 30.415282 22.717598 14.018915 11.514992 8.120568 5.854639 4.152005

2.800192 1.836720 1.209292 P BASIS,ORBITALS ORB.ENERGY CR>





2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

AND EXPECTATION

-37.8::045 0.384081 0.165892 3.667571 108.424662

-8.4::075 0.817985 0.745476 1.631060 25.180679

-1.5::418

0.008959 0.629402 -0.904377 -0.394965

0.008959 0.629402 -0.904377 -0.394965

-0.061919

-0.061919

0.024830 -0.013140 0.011374 -0.003780 0.002186 -0.000840 0.000394 -0.000144 0.000057

0.024830 -0.013140 0.011374 -0.003780 0.002186 -0.000840 0.000394 -0.000144 0.000057

0.002503 -0.311459 -0.273738 1.224957 0.041619 -1.344993 -0.050144 0.021258 -0.001533 0.000321 0.000056 -0.000067 0.000031 -0.000013

-0.003213 0.163142 0.144255 -0.642420 -0.242586 1.228785 -0.852770 -0.438207 -0.031237 0.009902 -0.003403 0.001644 -0.000585 0.000231

-0 -002243 0.078935 0.052036 -0.285182 -0.166614 0.682587 -0.550873 -0.356521 0.825414 0.434265 0.000217 0.002896

0.000847 -0.032046 -0.023025 0.118542 0.069908 -0.284912 0.223593 0.186185 -0.511888 -0.098948 0.670797 0.463704 0.013607 -0.000677

-33.2:!833 0.384472 0.167399 3.589569 36.490532 1417.594841

-6.6::655 0.859408 0.826760 1.539945 8.265419 296.252394

-0.016847 -0.275263 -0.081850 0.874068 -1.058150 -0.657412 0.471571 0.033993 -0.005082 0.001555

0.010545 0.120110 0.051489 -0.442311 0.674470 0.379691 -1.060988 -0.452008 -0.005534 -0.000899

AND EXPECTATION -580.0&03 0.060033

0.004361 21.003458 593.625122 25414.445085

-139.6:!599

0.169553 0.033219 8.141156 137.302178 5632.610396 0.021353



35.420974 22.780441 15.130448 10.650923 6.891998 4.355917

-0.011804

-1.179637

0.007602 -0.031155 0.028405 -0.001071 0.000536

-0.052369 0.108789

-0.000190 AND EXPECTATION -119.8~:084 0.147801

0.025479

-149.6::865

1.894762 4.001450 0.669378 4.356259

-0.000782 0.000288

-0.3::114

4.979212 27.495538 0.244243

0.511120 -0.000365 0.010802

0.005568 -0.036775 -0.025107 0.096545 -0.078244 -0.058837 0.174008 0.036167 -0.299743 -0.053584 0.574203 0.521006

VALUES

0.565483 0.037354

ORB.ENERGY
THEOREM

-1.99999651

0.178691 0.036358 8.168030 406.538378

-0.866671 0.018412

6.816474 7.726676 5.446510 3.647533 2.321568

VIRIAL

0.071179 0.005938 21.018907 1784.317351

-607.3&14

-0.151932

13.304970

ENERGY

17492.85721135

0.071179 0.005938 21.018907 1784.317351

-607.3&14

39.615285 36.785998 22.670195

KINETIC

VALUES

55.278207

0 BASIS,ORBITALS

30 30 40 4D 50 50

ENERGY

-34985.65341210

-0.093124 0.000013 -0.000617

0.000220 VALUES

-24.4:;832 0.384874 0.170172

8.064748 79 A47027

3.417525 20.244231

1012.320514

232.016584

-0.165366 -0.823391 -0.061960 0.015722 -0.003516 0.001201

0.081444 0.483767 -0.499442 -0.658655 -0.018445 0.001996

-Lo:!519 2.135517 5.111824

0.591307 1.319588 41.955115 0.003815 0.045544 0.019549 -0.168850 0.262603 0.228823 -0.613281 -0.073802

0.696219 0.426779

F BASIS,ORBITALS

-3.4::475 0.984219 1.098163 1.323095 3.924874 38.447092 -0.031970 -0.208360 0.281480

ORB.ENERGY

4F 4F

17.926768 9.802590

AND EXPECTATION 4F -12.383728 0.378608

VALUES

0.166689 3.128152 11.803663 54.773454 -0.390089 -0.696434

0.287795

-0.723756 -0.444306

362

Atomic

Data and Nuclear

Data Tables.

Vol. 26. Nos. 3/4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE 88-2 RADIUM+

DOUBLET

S. TZ OUTER SHELLS

NUCLEAR CHARGE = 88.000000 NO.OF ELECTRONS= 87

SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

1; 6 1

VECTOR COUPLING COEFFICIENTS KSSO= -1.00000000000 TOTAL ENERGY -23094.14602405 S BASIS,ORBITALS ORB.ENERGY



1S 1s 25 2s 35 35 45 45 5S 65: 6S 75 7s 7s

89.294266 57.129141 43.359096 37.599113 30.131418 22.738411 14.065586 11.501062 8.173777 5 863121 4:182832 2.822961 2.036360 1.437718 1.064479

P BASIS,ORBITALS ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

55.480212 39.616515 37.169771 22.747062 13.330700 10.932435 8.175846 6.115275 5.169201 3.333227 2.187893

D BASIS,ORBITALS ORB.ENERGY





POTENTIAL ENERGY -46188.18820115

AND EXPECTATION VALUES 1s -3389.121265 -587.92245783 0.017189 0.072040 0.000395 0.006081 87.441893 20.710559 15322.892200 1732.493879

KINETIC ENERGY 23094.04217711

VIRIAL THEOREM -2.00000450

-148.0;;392 0.179861 0.036857 8.132334 403.725418

-37.5is593 0.386205 0.167746 3.652103 107.782356

-8.4;:361 0.821281 0.751459 1.625797 25.106184

-1.5:;692 1.901259 4.028346 0.667080 4.338447

-0.3::695 4.989359 27.620365 0.243846 0.511701

0.021667 0.593488 -0.649831 -0.648139 -0.021477 0.004618 -0.000993 0.000876 -0.000285 0.000152 -0.000063 0.000038 -0.000023 0.000015 -0.000006

-0.005493 -0.294251 -0.381121 1.327232 0.066393 -1.364789 -0.070696 0.036972 -0.006846 0.003452 -0.001326 0.000739 -0.000435 0.000290 -0.000108

0.000683 0.154793 0.191767 -0.685134 -0.277946 1.262206 -0.793568 -0.500633 -0.020997 0.003557 -0.001102 0.000678 -0.000364 0.000240 -0.000090

-0.000078 0.074482 0.082632 -0.315783 -0.179858 0.696540 -0.493458 -0.427741 0.818673 0.458135 -0.002770 0.005256 -0.002552 0.001658 -0.000626

-0.000005 -0.030273 -0.034713 0.129992 0.076049 -0.291142 0.199835 0.216057 -0.500294 -0.126805 0.658858 0.481089 0.014637 0.003386 -0.000968

-0.000010 0.010103 0.011279 -0 * 042939 -0.025764 0.097605 -0.067121 -0.073383 0.175103 0.040046 -0.283094 -0.094079 0.357624 0.553007 0.210204

AND EXPECTATION VALUES 2P 3P -137.979257 -567.123186 0.170983 0.060846 0.004479 0.033787 20.723226 8.079907 577.974841 135.198502 24424.034290 5487.311602

-32.9z32 0.387016 0.169630 3.568422 36.052126 1386.774312

5P -6.630360 0.863423 0.834421 1.533396 8.193884 290.765949

-0.9::187 2.144394 5.155316 0.588796 1.307478 41.180224

0.027537 0.535770 0.090176 -1.191939 -0.109863 0.079198 -0.027267 0.017850 -0.006569 0.001488 -0.000392

-0.024340 -0.250985 -0.118793 0.885640 -0.924544 -0.264783 -0.069487 0.034040 -0.012465 0.002896 -0.000770

0.013210 0.110811 0.066284 -0.445095 0.556945 0.223786 -0.560552 -0.590281 -0.081003 -0.007370 0.000922

0.005608 0.040322 0.027095 -0.171822 0.230405 0.078496 -0.248911 -0.333688 0.205411 0.693993 0.316034

AND EXPECTATION VALUES 30 -119.409329 -24.3%05 0.148655 0.386038 0.025751 0.171169 8.010221 3.404162 78.684830 20.030175 988.687481 227.441243

5D -3.477163 0.984671 1.099909 1.322763 3.911020 37.997454

0.922237 0.097134 -0.093540 0.083415 -0.0182iU 0.007697 -0.003383 0.002803 -0.000907 0.000527 -0.000230 0.000137 -o.oooom 0.000056 -0.000021

-0.133702 -0.867030 -0.003080 -0.009317 0.010191 -0.010600 0.005750 -0.004422 0.001818 -0.000458 0.000126

3D 3D 40 40

35.468377 22.825495 15.185490 10.744737

-0.149736 -0.835051 -0.066093 0.017877

ii 50

5.080701 7.437052 3.393015

-0.005343 0.002715 -0.000782

0.072537 0.493394 -0.476262 -0.675408 -0.024911 0.001476 0.000121

F BASIS,ORBITALS

-0.029202 -0.210865 0.255560 0.332349 -0.529788 -0.564587 -0.095669

363

ORB.ENERGY



4F 4F 4F

22.392363 13.388289 8.222024

Atomic

Data and Nuclear

AND EXPECTATION

VALUES

-12.6!;292 0.379750 0.168968 3.131935 11.873027 55.665717 -0.133599 -0.589604 -0.376918

Data Tables,

Vol. 26, Nos. 314, May/July

1961

A. D. MCLEAN

and R. S. MCLEAN

Roothsan-Hartrec-Fock

Atomic Wave F’unctions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

TABLE RADIUM

SINGLET

S. DOUBLE ZETA

s BASISJMBITALS ORB.ENERGY







POTENTIAL ENERGY -46187.88537389

AN0 EXPECTATION -3388.9:&23

0.922883

1s 2s 25 35 3s 4s 45 5s 5s 65 6s

0.096320

7s 7s

57.073740 43.296997 37.427770 30.324969

22.679115 13.958982

11.316857 8.056237 5.769926

4.018993 2.682895

1.696497 1.020048

P BASIS,ORBITALS ORB.ENERGY

4**2> cl/R>

2P 2P 3P 3P 4P 4P 5P

5P 6P 6P

55.306831 39.568050 36.325480 22.738960 13.535408 10.680362 7.859862

5.568157 3.649321 2.294218

0 BASIS,ORBITALS ORB.ENERCY CR>





d/R**3> 3D 30 4D 4D 5D 5D

35.500837 22.806749 15.178086 10.686202 6.900028 4.361066

0.072039 0.006081

0.000395 87.441896 15322.876304

20.710837 1732.537877

0.021832 0.594045 -0.675305 -0.624354

-0.091739 0.081987 -0.017859 0.007051 -0.002931 0.002389

-plDm4; -0:000732

0.000659

-0.000756

-0.000218 0.000105 -0.000035 O.WOO16 -0.000005 0.000002

0.000401 -0.000141 0.000062 -0.000020 0.000007

KINETIC ENERGY 23093.92770211

1: 7 0

1: x

VIRIAL THEOREM -2.00000130

VALUES

-5B7.7::807

0.017189

1s 89.283931

88-3 SYMMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = B8.ODOOOO NO.OF ELECTRONS= BB TOTAL ENERGY -23093.95767179

of Tables

-37.3::689

0.179864 0.036858 8.132167 403.706957

0.386240 0.167776 3.651704 107.760555

-0.005451 -0.294756 -0.363667

0.000756 0.154861 0.183279 -0.680182 -0.256276

1.316998 0.045443 -1.353118 -0.065563 0.033655 -0.006253 0.002918

-0.018489 0.003290

-EE -o:wo117 O.OOW42

-0.000885 0.000443 -0.000126 0.000045

-B.2&95 0.821765 0.752332 1.624582 25.060761

-1.3:;255

-0.000331 0.075009

-0.000068 -0.030231 -0.033934 0.130147 0.070563 -0.286737 0.220821

1.900631 4.025516

0.070917

1.244219

0.691638 -0.555439 -0.358595 0.854172

-0.854580 -0.441848

0.378566

-0.000111 0.008821

0.195316 -0.541264 -0.061212 0.724239 0.401327

0.413424 -0.000843 0.002508 -0.000561

0.003882 0.000105

0.000197

5.566341 34 .a32794

0.218495

0.667448 4.347438

-0.303458 -0.174409

-0.1::319

0.006506 -0.033005 -0.022790 0.083975 -0.068198 -0.049983 0.154042 0.022883 -0.280813 0.006124 0.594681 0.515422

AN0 EXPECTATION -566.9!&99 0.060846 0.004479 20.723422 577.983821 24424.387611

VALUES 3P -137.756684

-147.*:9s729

0.170985 0.033788 8.079826

135.191708 5486.320536

-0.137078 -0.864285 -0.002933 -8EE -o:w5334 0.002056

-0.000970 0.000264

-0.ooD090 AND EXPECTATION 30

-119.187492 0.148655

0.025751 8.010323 78.688690

988.821534 -0.149735 -0.836425 -0.062186 0.014105 -0.002766 0.000894

0.024691 0.544194 0.086764

-1.196347 -0.083915 0.049113 -0.012693 O.W51Bl -0.001256

-32.6:!433 0.387057

0.169664 3.567978 36.042515 1386.141671 -0.021210

-0.259185 -0.118922 0.895440 -0.868066 -0.350595 -0.023325 0.005121 -;.gJ;Dl;;

VALUES

0.171196 3.403745 20.026025 227.406354 0.072560

0.494113 -0.483211 -0.674367

-0.020195 0.002401

2.151807 5.195039 0.587090

1.531901

1.299527 40.859382

8.176635 290.088060

0.011986 0.114032 0.067944 -0.451907

0.004148 0.043568 0.025132

-0.171339 0.201071

0.540488 0.244583 -0.728441 -0.496343 -0.012750 O.OW805

o.ow414

-24.1::507 0.386074

-0.8L

-6.4:;994 0.864103 0.835723

0.123553 -0.413385 -0.106026 0.701873 0.430990

F BASIS,ORBITALS -3.2iY539 0.985403

ORB.ENERGY



1.100691 1.320992 3.898906



-0.028369 -0.213063 0.272181 0.300709 -0.721670 -0.448336

4F 4F

364

VALUES

-12.3::098 0.377817

0.166047 3.135404

*l/R**2>

37.833685

AND EXPECTATION

17.926689 9.802509

Atomic

11.859217 55.156785

-0.393622 -0.693274

Data and Nuclear

Data Tables.

Vol. 26, Nos. W4. May/July

198

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic

Wave

Functions,

2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE RADIUM

SINGLET

S. TZ OUTER SHELLS

NUCLEAR CHARGE = 88.000000 NO.OF ELECTRONS= 88 TOTAL ENERGY -23094.29008832 S EASIS,OREITALS ORE.ENERGY

1S 1S 25 2s 3s 35 45 45 55 5S 6S 6S 75 7s 75

89.284552 57.089352 43.306040 37.427911 30.117503 22.693998 13.998358 11.332157 8.095895 5.773112 4.067421 2.709859 1.908069 1.271297 0.860234

P BASIS,OREITALS ORE.ENERGY CR>

WR**2> 2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

56.036941 39.901705 35.935722 22.834092 13.655098 11.353194 8.160091 5.887940 4.043989 2.749486 1.828631

0 EASIS,OREITALS ORE.ENERGY

4**2>

30 30 40 40 50 50 50

35.763599 22.926611 15.385475 10.909820 7.431040 5.073945 3.384947

POTENTIAL ENERGY -46188.50380563

AND EXPECTATION VALUES 1s 2s -3388.939423 -587.743381 0.017189 0.072040 0.000395 0.006081 87.441891 20.710566 15322.878494 1732.495381 0.922851 0.096326 -0.091012 0.081095 -0.017985 0.007435 -0.003068 0.002514 -0.000822 0.000453 -0.000183 0.000100 -0.000051 0.000029 -0.000010

0.021768 0.593918 -0.672660 -0.627143 -0.019715 0.004140 -0.000797 0.000712 -0.000240 0.000120 -0.000046 0.000025 -0.000013 0.000007 -0.000003

AND EXPECTATION

88-4 SYWETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMEER OF CLOSED SHELLS = OPEN SHELL OCCUPATION = KINETIC ENERGY 23094.21371732

1: 7 0

0 7

F 3

VIRIAL THEOREM -2.00000331

3s -147.870989 0.179861 0.036857 8.132338 403.724731

-37.3tOS513 0.386203 0.167744 3.652122 107.784655

5s -8.252780 0.821265 0.751432 1.625844 25.107552

-1.3!:622 1.900115 4.023299 0.667549 4.346706

-0.1::760 5.573883 35.020884 0.218512 0.379114

-0.005426 -0.294691 -0.363087 1.316179 0.049101 -1.356140 -0.066226 0.033957 -0.006505 0.003126 -0.001118 0.000573 -0.000284 0.000159 -0.000057

0.000756 0.154815 0.185954 -0.683988 -0.264209 1.254624 -0.843261 -0.454960 -0.017248 0.002518 -0.000716 0.000439 -0.000197 0.000110 -0.000039

-0.000174 0.074747 0.076758 -0.311284 -0.176197 0.695931 -0.539466 -0.380845 0.852374 0.423226 -0.004224 0.004655 -0.001887 0.001036 -0.000367

-0.000035 -0.030277 -0.033972 0.130315 0.073213 -0.289965 0.217897 0.199364 -0.529469 -0.082630 0.711244 0.424126 0.000831 0.004589 -0.001705

-0.000004 0.008619 0.009323 -0.036587 -0.021219 0.082905 -0.062504 -0.057590 0.157827 0.020229 -0.258698 -0.043842 0.391980 0.533390 0.222911

VALUES

-566.9:!722 0.060846 0.004479 20.723218 577.977707 24424.736185

-137.7;!680 0.170983 0.033787 8.079947 135.197371 5486.812848

-32.7;:892 0.387015 0.169630 3.568427 36.051110 1386.534129

-6.4:;475 0.863469 0.834520 1.533300 8.192361 290.644433

-0.8!:790 2.152557 5.204080 0.587059 1.299170 40.852166

-0.122023 -0.871348 -0.011832 -0.008432 0.008085 -0.007469 0.002533 -0.001406 0.000531 -0.000292 0.000092

0.021017 0.539706 0.104806 -1.200661 -0.109647 0.070568 -0.014907 0.007082 -0.002347 0.001229 -0.000378

-0.017963 -0.259850 -0.129052 0.899335 -0.741247 -0.456932 -0.046932 0.012427 -0.003753 0.001956 -0.000599

0.009649 0.116281 0.070995 -0.452314 0.438125 0.346156 -0.597216 -0.612408 -0.032630 0.003857 -0.000850

0.003578 0.043695 0.027084 -0.172140 0.163397 0.156280 -0.324731 -0.221758 0.488917 0.563385 0.118280

AND EXPECTATION

1:

VALUES

F EASIS,OREITALS

-119.2;!768 0.148656 0.025751 8.010204 78.686396 988.802278

-24.1::773 0.386037 0.171168 3.404202 20.030521 227.438198

-3.2%456 0.984755 1.100106 1.322655 3.910408 37.986620

-0.142430 -0.838891 -0.070155 0.018108 -0.005229 0.002733 -0.000797

0.068263 0.496425 -0.434857 -0.710022 -0.033007 0.004556 -0.000680

-0.027342 -0.212329 0.234772 0.349953 -0.527827 -0.565186 -0.094167

ORE.ENERGY

4**2>

4F 4F 4F

365

22.352478 13.362821 8.209730

Atomic

AND EXPECTATION 4F -12.429014 0.379756 0.168976 3.131909 11.872813 55.663406

VALUES

-0.134915 -0.590718 -0.374527

Data and Nuclear

Data Tables.

Vol. 26, Nos. 3/4. May/July

19%

A. D. MCLEAN

Roothaan-Hartree-Fock

aad R. S. MCLEAN

TABLES.

Basis-Set Expansions

See page 207 for Explanations TABLE ACTINIUH

NUCLEAR CHAR6E = 89.OOOOOO NO.OF ELECTRONS= 89

KWt=

TOTAL ENERGY -23721.86118429

ORB.ENER6Y CR>



1s 90.275368 1s 57.549673 25 25 35 35 4s 4s 5s 55 6s 65 75 75

43.752037 37.485395 30.405732 22.950202 14.190739

1.782946 1.071897

P BASIS,ORBITALS ORB.ENERGY SR,

4-2,

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

55.601766 39.806917 36.007568 23.109147 13.901428 11.380033 8.092839 5.802966 3.824306 2.421504

0 BASISJMBITALS ORB.ENERGY


30 30 40 4D 50 50 60 60

0.05714285714

POTENTIAL ENERGY -47443.68171675

AN0 EXPECTATION -3469.6:&19 0.016994 0.000386 88.441264 15674.808487

35.922392 23.139420 15.430198 10.941070 7.298691 4.805612 2.890923 1.589375

1: 7 0

1:

i

:

:

3 1

:

0.021924

-38.9:;473 0.380426 0.162751 3.709936 111.258616

-152.6ii837 0.177582

0.035928 8.238518 414.291711

8%~: 1:665425 26.422152

6s -1.533924 1.817773 3.678316 0.700073 4.853188 -0.000068 -0.031790 -0.032317 0.135258 0.073926 -0.303900 0.227532 0.210231 -0.581484 -0.045502 0.760075 0.366669 0.001631 0.00061B

-8.;:983

-0: 019765 0.003991 -0.w1084 0.000526 -0.000151 0.000053

-142.3:!727 0.168759 0.032913 8.186889 138.754956 5699.500892

-34.2$761 0.380941 0.164329 3.626998 37.229116 1450.268657

-6.9::627 0.842225 0.793512 1.574332 8.647471 311.543105

-0.9z394 2.041303 4.668795 0.620872 1.470155 47.319849

0.025590 0.551721

-0.020585 -0.266657 -0.123158 0.909383 -0.758866 -0.453128 -0.033972 0.007957 -0.W1660 o.OW547

0.011477 0.119861 0.071071 -0.465610 0.469759 0.329459 -0.706378 -0.520178 -0.013907 0.000925

ff.004093 0.047554 0.027288 -0.183351 0.176634 0..166644 -0.420581 -0.132777

-o:ooO157 0.000069 -0.000022 0.000008

O.OOOOOl

AND EXPECTATION

-0.864013 0.006084 -0.009474 0.007473 -0.006562 0.002101 -0.001049 0.000283 -0.000096

VIRIAL THEOREH -2.OOOOO171

-0.WO3w 0.076478 0.065794 -0.307461 -0.176351 0.710059 -0.555946 -0.375178 0.886537 0.387315 -0.004136 0.003294 -0.000750 0.000252

0.596935 -0.718968 -0.587390 -0.015495 0.003286 -0.000575 0.000535 -0.000178 0.000087 -0.OOOo30 0.000013 -0.OOOOO4

-pO7~~

-0.144751

KINETIC ENERGY 23721.82053246

-0.005252 -0.297014 -0.318214 1.288537 0.022379 -1.346016 -0.065313 0.033540 -0.005921 0.002848 -0.000931 0.000385 -0.000118 0.000041

0.924348 0.094700 -0.087216 0.077792 -0.018579 0.007654 -pooo;~;

-582.3:!639 0.060121 0.004373 20.971583 591.854630 25305.070835

KDO4= 0.05714285714

VALUES

-603.3&47 0.071192 0.005938 20.958291 1774.034330

11.570301 8.177174 5.857096 4.137898 2.775037

SYMETRY SPECIES NWBER OF BASIS FUNCTIONS= NUHBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

COEFFICIENTS

KOOO= -1.80000000000

S BASIS,ORBITALS

of Tables

89-l

O*l DOUBLET 0. UOUBLE ZETA

VECTOR COUPLING

Atomic Wave Functions, 2 = 55-92

0.000850 0.156152 0.168842 -0.679226 -0.249751 1.256480 :;.$84;

-0. I::197 5.230230 30.799129 0.233560 0.448482 -0.OW110 0.009560 0.006478 -0.035819 -0.024645 0.091942 -0.072513 -0.056279 0.172466 0.018339 -E%i 0:606314 0.497330

VALUES

0.086237 -1.201377 -0.096263 0.057393 -0.011593 0.005023 -0.001200 0.000392

AND EXPECTATION VALUES 30 -123.495358 -25.5%14 0.146637 0.379253

8%::; . F BASIS,ORBITALS

0.025051 8.118780 80.814127 1028.743562

0.165154 3.464908 20.731901 238.858494

-3.7::922 0.952303 1.027155 1.368769 4.184340 41.471051

-0.149033 -0.836117 -0.064201 0.015942 -0.003807 0.001576 -0.OW415 0.000138

0.072310 0.497354 -0.476065 -0.679466 -0.022791 0.002807 -0.000342 0.000110

-0.029249 -0.218175 0.268262 0.328270 -0.655361 -0.510878 -0.018908 O.Wl730

-0.2!409 3.041948 l~.~;;;;;

-0.008619 -0.060435 0.072429 0.104389 -0.252006 -0.073998 0.597696 0.552022

ORB.ENERGY

4**2>


01429592 3.290006

366

4F 4F

Atomic

AND EXPECTATION 4F

-13.514417 0.369441

0.158581 3.202153 12.353069 58.533482

18.271251

-0.390656

10.053832

-0.694362

Data and Nuclear

VALUES

Data Tables.

Vol. 26. Nos. 3/4, May/July

198

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations

of Tables

TABLE 89-2

D*l DOUBLET D. TRIPLE

ACTINIUM

ZETA VALENCE

SYWETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 89.000000 NO.OF ELECTRONS= 89 VECTOR COUPLING COEFFICIENTS KDDO= -1.8DOOOODOO00 KDD2= TOTAL ENERGY

POTENTIAL

-23722.18036585 S BASIS,ORBITALS

0.05714285714

AND EXPECTATION

1s ORE.ENERGY



IS IS 2s 2s 35 3s 45 45 5s 5s 6s 6s 7s

90.318698 57.230046 44.497572 38.177232 30.882884 23.187264 14.502811 12.310475 8.531176 6.314986 4.424994 3.026375 2.067891

-3469.624307

2s

0.016994 0.000386

0.071193 0.005938

88.441257

15674.868708

ORE.ENERGY

20.958033

1774.000303

0.921781 0.099281 -0.093559 0.082139 -0.019233 6.008li3 -0 -004386 0.003674 -0. DW968 0.000566 -0.000204 O.WO106 -0.000045 Ii.000025

0.022321 0.601122

-0.594176 -0.714254 -0.019322 il.Dti36i9 -0.DW860 0.000788 -0.WO210 0.000108 -0. DOW36 0.000019 -0.000008 D.DOOOD4

-0.000002





:; 41.011462 33;35.298687 23.830819 17.569383 4P 4P 5P 6P

6P

0.004373 20.971405 591.856965 25307.555987 -0.088425

13.537635 ; 3;;;;

-0.894331 -0.022798 -0.010222 0.007257 -0.005047 0.001914 -0.w1012 o.ow405 -0.ow202 o.oow59

5: 000000 3.401964 2.214639



-123.533146 0.146637 0.025051 8.118665



80.814181 1028.875147

ORB-ENERGY qR>



36.517054 23.355205 15.804846

11.263419 7.613953 5.157334 3.562315 2.204903

1.315519

0.168756

0.032911 8.187076 138.770692 5701.804744

AND EXPECTATION 30

-0.134490 -0.842904 -0.074923

0.019119 -0.005417 0.002793 -0.001061 0.000468 -0.000151

:

1;

:

3 1

i

ti

0.05714285714 KINETIC

VIRIAL

ENERGY

23722.15789426 3s -152.639450 0.177579 0.035926 8.238595 414.318930

THEOREM

-2,ooowo95

-8.8:;706 0.802621 0.717463 1.666578 26.466801

-39.0:;422 0.380393

0.162724 3.710327 111.276725

-0.006309 -0.297424 -0.320246 1.255757 0.114374 -1.390332 -0.089602 0.05w70 -; .Do;m;

0.000070 0.076461 0.064414 -0.296167 -0 * 194980

0.000710 0.157741

0.145285 -0.629233 -0.313394 1.280084 -0.575176 -0.702222 -0.037587 0.008662 -0.002162 0.001090 -0.ODO414 0 *000222 -0.OWO81

-0: 001127 0.000542 -0.000224 o.ow121 -0.000044

0.707625 -0.315541 -0.612248 0.713466 0.553859 0.012866

0. WW28 O.DW119 -0.owo22 0.000005

6s -1.535474 1.817216 3.675899 0.700186 4.852632

-0. ii896

5.234790 30.929602 0.233656 0.449366

-O.ODOllE -0.031957 -0.029199

-O.DOOOll 0.009458 0.007553 -0.036018 -0.025650 0.090357 -0.036259 -0.092490 0.139940 0.065266 -0.254700 -0.086616 0.398100 0.558291 0.206745

0.127181

0.083656 -0.303836 0.116722 0.317018 -0.461083 -0.209656 0.647005 0.506569 0.023535 -0.002389 0.000537

VALUES 3P

-142.404235

0.060121

58.842721

D BASIS,ORBITALS

3D 3D 40 40 5D 5D 60 60 6D

AND EXPECTATION

-582.3;!264

VALUES

-603.405947

-0.0ooo09 P BASIS,ORBITALS

ENERGY

-47444.33826012

KDDC

1; 7 0

0.015181

0.530006 0.173070 -1.201478 -0.125687 0.028163 -0.005406 0.002227 -0.000673 0. ow300 -0.OOW83 VALUES 4D -25.600614

0.379218 0.165129 3.465352 20.736336 238.892966 0.063910 0.502502 -0.397606 -0.742151

-0.038885 0.006750 -0.001578 0.000630 -0.WO189

-34.3:!352 0.380907 0.164301

3.627338 37.235491 1450.632547 -0.011648 -0.262964 -0.169843 0.896208 0.134462 -1.197466 -0.147241 0.018453 -0.005538 0.002442 -0.OW661

-6.9:!323 0.841697 0.792558 1.575586 8.660753 311.864559

-0.9:!864 2.041522 4.672668 0.620889 1.469780 47.293980

0.005070 0.123162 0.085437 -0.446194 -0.117908

0.001960 0.048020 0.033819 -0.176157 -0.052768 0.351586 -0.055927 -0.491343 0.197412 0.712178 0.263073

0.830046

-0.086272 -0.976977 -0.133798 0.013739 -0.003373

F BASIS,ORBITALS

-3.7::269 0.951405 1.025277 1.370493 4.196215 41.619695

-0.2:;429 3.063736 10.877115 0.413183 0.427722 3.270106

-0.026065 -0.219132

-0.007212 -0.061949 0.064223 0.108678

0.220055 0.379957 -0.543836 -0.596298 -0.052028 0.002732 -0.OW812

ORE.ENERGY

4**2>

4F

22.979584

4F 13.798609 4F

8.520644

AND EXPECTATION

VALUES

-13.5::738 0.371184 0.161151

3.198904 12.367198 59.052637

-0.125914 -0.583064 -0.388427

-0.186113 -0.174041

0.312742 0.593435 0.300439

367

Atomic

Data and Nuclear

Data Tables,

Vol. 26, Nos. 3/4, May/July

1981

A. D. MCLEAN

and R. S. MCLEAN

Rootbaau-Hartree-Fock

Atomic Wave Functions. 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE

89-3

ACTIWIUH DOUBLET F. DOUBLE ZETA

SYbNETRY SPECIES NUNBiR OF BASIS FUNCTIONS= NtMBER OF CLOSED SHELLS n OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 89.WOOW NO.OF ELECTRONS= 89 VECTOR COUPLIN6 COEFFICIENTS KFFO= -1.85714285714 KFFP=

POTENTIAL ENERGY -47444.12198947

TOTAL ENERGY -23722.07289758 S BASIS.ORBITALS ORB.ENERGY
4**2>



1s 90.327966 IS 57.820355 2s

2s 3s 3s 4s 45 5s 55 65 65 75 75

44.437587

38.754439 29.630532

23.397501 15.171420 12.552871 8.343309 6.097648 4.210200 2.807896

1.746934 1.042703

P BASIS.ORBITALS ORB.ENERGY




2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

57.145911 40.453480 34.388777 23.392058

14.926571

12.344837 8.106753 5.810528 3.787444 2.370826

D BASIS,ORBITALS ORB.ENERGY

3D 30 4D 4D 50 50

0.03BO9523BlO

AN0 EXPECTATION -3469.4::961

0.016994 O.WO386 88.441297 15674.885471

KFF4=

0.02597402597 KINETIC

KFF6=

ENERGY

s 14 7 0

P

10 i

0.0333OW3330

VIRIAL

23722.04909189

THEOREM

-2.WWOlOO

VALUES

-603.13i281 0.071193 0.005938

20.958270 1774.024BOO

0.920959 0.099095 -0.093715 0.081400 -0.018956

0.594292 -0.51188) -0.784146 -0.027191

0.010227 -0.003769 0.002763 -0.000677 o.ooo394 -0.000132 0.000058 -0.WOOlB 0.000006

0.008452 -0.001678 0.001250 -0.ooo293 0.000155 -0.oooo49 0.000022 -0.000007 0.000002

0.021112

-3yik;

0.177580 0.035927 8.238648 414.314520

0:162732 3.710128 111.264426

-0.006114 -0.293250 -0.429539

1.348831 0.192688 -1.450265 -0.084690 0.037227 -0.004674 O.W2i47 -0.000722 o.ooo295 -O.OOOOBB 0.000032

65 -1.415189

-8.6::321 0.804120 0.720344 1.663215

1.856445

3.841509 0.683973

26.349511

4.5B4229

0.000172 0.074924

0.000942 0.154874 0.221885 -0.704711 -0.408296

-0.000350 -0.030096

0.102873 -0.334575 -0.250591 0.766528 -0.204329 -0.712704 0.787834 0.473588 0.006468 0.000886 -0.000136 0.000053

1.379451 -0.374690 -0.906892

-0.035366 0.007994

-0.001776 0.000759

-0.000206 o.woo74

-0.048858 0.145167 0.099661 -0.315040 0.061442 0.354151 -0.503331 -0.116182

-0.1&96 5.491425 33.899289 0.221204 0.384577 -0.ooo059 O.WB666 O.OlW71 -0.036083 -0.031613

0.091685 -0.023339 -0.092929 0.139418

0.697127 0.443396 0 *007991 -0.000764

0.040354 -0.266166

-0.017190 0.584625 0.533944

AND EXPECTATION -5B2.1:!353 0.060121 0.004373

20.971580 591.863288 25307.114651

VALUES 3P -142.181220 0.168757

-152.4:;901

0.032912 8.187016 138.758644

5699.50514B

-0.113784 -O.BBlOll

0.015827

0.548994

-0.010316 -0.068383

0.134342 -1.222859

0.006549 -0.005139

-0.109438 0.054071

0.001306 -EEif -o:WW70 AND EXPECTATION

-0.007625 0.003685

-0.000910 0.000304

-34.ozoB4 0.380916 0.164308 3.627212 37.231666 1450.246050 -0.012463 -0.272064 -0.159256

0.937006 -0.303517 -0.891371 -0.049681 0.012380 -0.002481 0.000801

VALUES

-6.7::795 0.843896 0.797032 1.571315 8.613735 310.130306

-0.Bz913 2.099736 4.947645 !-Ez 43:676938

0.006734 0.124155 0.088031 -0.478342

0.002107 0.047533 0.032115

-0.180347 0.052045

0.175629 0.607874 -0.682018 -0.532226 -0.016488 0.001406

0.268682 -0.3BBo92 -y3;;; 0:450270

F BASIS,ORBITALS

-123.3::*19

-2$&:;

-3.5i344 0.956584

ORB.ENERGY CR>

:-GE 8:118743 80.815767 1028.89186B

Oh65140 3.465165 20.734611 238.899847

1.036942 1.363077 4.152298 41.099613



36.261959 23.232189

-0.141270 -0.841440

15.556318 11.018501 7.102797 4.504798

-0.066590 0.015306 -0.002942

0.000951

0.067945 0.500787 -0.451798 -0.702290 -0.023594

o.w2958

-0.026936 -0.219637 0.259750 0.327600 -0.727769 -0.447039

368



4F 4F 5F 5F

AND EX 'ECTATION -13.3: 0.37 0.16

-yI&i:

,122

-0.060971

-0.14 r;;;

-0.242887 0.261923

12.35 58.91 -0.22 -0.73

7.910883 3.553070

Atomic

,902 411 ,547 077 I066 1535

3.19

20.603067 11.802854

0.W

Data and

VALUES

Nuclear

1238

Data Tables,

21242744 0.896283

1.356807 4.537825

0.883626

Vol. 26. Nos. W4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

TABLES. See page

Atomic

Wave

Functions,

2 = 55-92

Basis-Set Expansions

207 for

Explanations

of Tables

TABLE 89-4 ACTINIUM

F*l

DOUBLET

F. TRIPLE

ZETA VALENCE

SYMETRY SPECIES RLMBER OF BASIS FUNCTIONS= RUWIER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE * B9.WODW NO.OF ELECTRONS= 89 VECTOR COUPLING COEFFICIENTS KFFO= -1.85714285714 KFFZTOTAL ENERGY -23722.13725815 S BASIS,ORBITALS DRB.ENERGY

4**2>

IS IS 25 25 35 35 4S 45 5s 5s 65 65 7s 7s 75

90.331629 57.456970 44.643538 38.598494 30.485975 23.300718 14.768989 12.475627 8.533305 6.299013 4.363079 2.944869 1.954000 1.296411 0.871171

P BASIS,DRBITALS ORB.ENERGY CR>

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

57.765573 40.674335 35.186268 23.438143 15.213796 12.802701 8.668116 6.348001 4.295000 2.939690 1.957377

D BASIS,iTRBITALS ORB.ENERGY



3D 3D 40 4D 5D

36.864669 23.485577 16.058170 11.475903 7.902071

EFl

3.795523 5.598442

0.03809523BlD

POTENTIAL ENERGY -47443.89522636

AND EXPECTATION VALUES 1s 2s -3469.456554 -603.225844 0.016994 0.071193 D.DW386 0.005938 88.441289 20.958267 15674.890442 1774.032136 0.920869 0.100107 -0.094326 0.081990 -0.018683 0.008727 -0.004242 0.003422 -0.DDOB61 o.ooo497 -0.ODD173 O.DWOB7 -0.ww39 D.000024 -0.Dowo9

0.021827 0.598533 -0.528661 -0.773619 -0.023840 0.005465 -0.001313 D.WllD3 -0.000269 0.000140 -0.000046 O.OOOD23 -0.WDDlO 0.000006 -0.DOWO2

AND EXPECTATION VALUES 2P -582.143858 -142.2:!808 0.060121 0.168757 0.004373 0.032911 8.187023 20.971586 591.865512 138.763132 25307.703986 5700.459334 -0.103763 -0.886043 -0.015501 -0.008985 O.ODB601 -0.007161 0 .DO1991 -0.001195 0.000444 -0.000253 O.DOWBO

0.016049 D.5403DB O-140032 -1.213799 -0.125792 0.065540 -0.009585 D.W4903 -D.W1551 D.000838 -0.000256

AND EXPECTATION VALUES 3D 4D -123.342222 -25.409457 0.146637 0.379226 0.025051 0.165137 8.118728 3.465300 80.817058 20.735907 1029.OWBO2 238.885064 -0.126629 -0.845529 -0.081851 0.020904 -0.006437 0.003509 -0.000946

0.059507 0.504233 -0.347476 -0.778790 -0.052449 0.009570 -0.001708

KFF4-

0.02597402597

KFFB-

KINETIC ENERGY 23721.75796820 3s -152.446457 0.177579 0.035927 8.238658 414.316639

VIRfAL THEOREM -2.oow1599

-B.6::129 0.803940 0.72ODO3 1.663635 26.364726

O.ODOB15 0.156595 0.175046 -0.653301 -0.354526 1.315205 -0.459457 -0.816048 -0.038050 0.008207 -0.w1905 D.DOO928 -0.OOD368 D.DW220 -O.DWOBO

0.000206 0.075591 0.081283 -0.310751 -0.215098 0.724249 -0.236537 -0.685799 0.709261 0.555041 0.014223 -0.OOD417 0.000276 -0.000123 o.oow41

-34.2595 0.380911 0.164305 3.627290 37.234753 1450.617697

-6.BfEB95 0.843641 0.796532 1.571820 8.618866 310.292974

-0.8:;522 2.092843 4.920088 0.604601 1.382981 44.194408

-0.013286 -0.265813 -0.156362 0.920176 -0.113907 -1.05DlBl -0.079571 0.020276 -0.005306 0.002742 -D.ODDB19

0.006563 0.122468 0.083012 -0.464798 0.027057 0.747375 -0.438236 -0.741902 -0.055630 0.009516 -0.002332

0.002290 0.046655 0.031262 -0.177218 -0.003306 0.320772 -0.248618 -0.303825 0.430750 0.593182 0.153300

F BASIS,ORBITALS -3.5:!527 0.956397 1.037121 1.363646 4.155794 41.154991

ORB.ENERGY

4**2>



-0.024143 -0.218909 0.189818 0.404301 -0.423994 -0.603872 -0.160427

4F 4F 5F SF 5F

369

1:

D.0333WD3330

-3B.B::464 0.380399 0.162727 3.710207 111.267754

-0.006466 -0.295354 -0.369330 1.289935 0.159163 -1.417867 -0.091360 0.047838 -0.006341 0.003233 -0.000972 D.DOO45B -0.ODO2w 0.000121 -D.DWD44

1: i 0

20.641693 11.971180 8.276904 4.507475 2.249415

Atomic

65 -1.430590 1.850917 3.817987 0.686238 4.621704

-0.1::254 5.484294 3E23:% 0:3BB656

-0.000258 -0.030693

-0. woo29 0.008739 0.008228 -0.034217 -0.026805 0.086351 -0.025632 -D.D924M 0.126823 0.060553 -0.239594 -0.073319 0.392865 0.533120 0.227805

-X% D:DBBlDS -8 *;;m; D:345216 -0.452103

0.000828

AND EXPECTATION VALUES 4F -0.2:!236 -13.369820 0.371313 1.583406 0.161364 3.046780 3.198178 0.833340 12.356816 1.207993 58.884510 3.990600 -0.223501 -0.717058 -0.169448 0.003763 -0.001361

Data and Nuclear

-0.061469 -0.200651 0.122495 0.611932 0.477027

Data Tables,

Vol. 26, NIX. 314. MaylJuly

1981

370

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE THORIUM

O*lF*2

TRIPLET

Ii.

DOUBLE

90-l

ZETA

SYW4ETRY SPECIES BUH8ER OF BASIS FUNCTIONS= NLM8ER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE - 90.000000 NO.OF ELECTRONS= 90 VECTOR COUPLING JOFOm 0.0 KDF3= -0.02539682600

JDF2= KDF5-

TOTAL ENERGY

-0.09523809524


1s 91.303349 1s 57.887330 25 2S 3S 3S

44.812886 38.436552 30.621575 23.445651

45 5S 55 65 6S 7S 7s

12.377948 14.697201

8.492517 6.204935 4.315564 2.895229

1.828333 1.090745

P BASIS,ORBITALS ORB.ENERGY
2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

57.389925 40.838217 35.228852 23.623784 14.744408 12.UU47 8.296025 5.992666 3.932843 2.482169

0 BASIS,ORBITALS ORB.ENERGY



30 30 40 40 50 50 60 60

36.983607 23.671815 16.046654 11.446132

7.591896 5.035742 3.042131

1.668696

KOM= KFN= JOH=

ii

ii 3 1

: :

0.05714285714 0.02597402597 -0.OO4329OO433

KFR= KDFl-

0.04197822380 POTENTIAL

-24359.63807010

ORB.ENERGY

1:

COEFFICIENTS

KOW= -1.8OOOOOOOOOOKBO2= 0.05714285714 KFFO= -1.85714285714 KFFP 0.03809523810

S BASIS.ORBITALS

1: 7 0

ENERGY

-48719.07495006

AND EXPECTATION -3551.0::549 0.016804 0.000377 89.440678 16030.803326

0.077857

-0.680883

1.275661 0.097186 -1.389225 -0.081064 0.043017

0.008657

0.004317

-597.6::176

0.059412 O.OD4270 21.219830

605.900168 26208.403268

-xsE: -0: 000227 o.WO115 -0.OOOO36 O.OOW16 -0.000005 0.000002

3.686209 38.437016

5P -7.340531 0.823449 0.758506 1.612849

-0.013860

0.007644

AND EXPECTATION

0.000145

-35.6::089 0.374993 0.159223

0.017330

-0.000076

-0.004057 0.001699 -0.000438

-Ez:: -pOO9~ .

1516.343729

-0.WO812 o.wo220

0.017489

0.002789

9.086006 332.118735

-0.006151 O.Wl490

-0.133717 -0 344079 -0.073128

-0.005670

0.001093 0.157690 0.167109 -0.666070 -0.315470 1.306609 -0.625386 -0.664431 -0.030957 0.006878 -0.001587 o.ow707 -0.000194 O.OOW68

142.367020 5918.092208

-0.876610 -0.008447 -0.wB451 0.007414

82.971726 1069.995862

-0.326337

-40.5::673 0.374764 0.157931 3.768371 114.819377

-9.2::430 0.786522 0.688957

1.703290 27.714950 o.oooo9o 0.077349 0.072943 -0.313327 -0.205960 0.737182 -0.373325

-0.569173 0.821494 0.455009 0.003186 0.001687 -0.wo331 0.000117

-1.6:279

1.778519 3.522059 0.716095 5.094924 -0.ooo290 -0.032057 -0.036516 0.139244 0.085082 -0.313932 0.134976 0.309019 -0.546989 -0.103380 0.737329 0.404933 0.004964 -0.000057

-0.1:;181 5.181377 30.228623 0.235417 0.450467 -0.oow75 0.009477 o.w7010 -0.035512 -0.028004 0.093502 -0.046247 -0.081371 0.156472 0.038022 -Ez 0:5974Bl 0.515585

VALUES

-146.8:!001 0.166588 0.032070 8.294052

-0.119693

-127.6;:714 0.144672 0.024379 8.227225

0.175355 0.035031 8.345002 425.038052 -0.006169 -0.298131

-0.018033

AND EXPECTATION

-157.2&90

0.022136 0.601672 -0.629484

-0.018922 -0.cmOo2 0.003232 -0.OW804 0.000450 -0.WO150 O.WW66 -0.000020 0.000007

VIRIAL THEOREM -2.00000826

VALUES

-619.Oi996 0.070365 0.005801 21.205829 1816.040636

0.923581 0.096708 -0.089192

KINETIC ENERGY 24359.43687996

0.03330003330

-0.77142857143

0.549909 0.124245 -1.218668

-0.115095 0.064662

-0.008765 0.004146

-0.000991 0.000326

-0.272276 -0.151141 0.934248 -0.394846 -0.802858 -0.049684 0.012632

-0.002491 0.000803

0.125395 0.085145 -0.483048 0.229454 0.571934 -0.684736 -0.536900 -0.015612 0.001180

0.159424 3.526306 21.452377 250.711368 0.063589 0.506537 -0.399633

-0.745292 -0.033535 0.005206 -0.000843 0.000278

0.635458 1.541757 50.335547 0.002535 0.049800 0.032344

-0.189331 0.072367 0.270215

-0.410790 -0.143162 0.719160 0.425430 F BASIS,ORBITALS

VALUES -26.Biy970 0.372655

-0.9!!694 1.995647 4.463596

-3.9::241 0.925983 0.970882

1.409770 4.438797 44.833019

-y&l;

ORB.ENERGY

4’*2>

9:642014



0.436853 0.483228 3.824806

-0.026050 -0.225249

-0.007959

0.227918 0.381939 -0.629146 -0.539435 -0.022790 0.002708

0.063542 0.124021 -0.252600 -0.093996 0.603986 0.551551

-0.064891

4F IF 5F 5F

19.937072 11.241135 6.5OOOOO

3.279199

AND EXPECTATION 4F

-14.485891 0.363153

0.154269 3.265068 12.855721

62.291508 -0.289837 -0.742441 -0.076772

0.010977

VALUES 5F -0.503378

1.363440 2.163339 0.940542

1.507559 5.282700 -0.095284 -0.206375 0.443072 0.717458

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

371

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE THORIUM

TRIPLET

H. TRIPLE

90-Z

ZETA VALENCE

SYWIETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 90.000000 NO.OF ELECTRONS= 90 VECTOR KDDO= KFFOJDFO= KDF3=

COUPLING

KDD2= 0.05714285714

-1.85714285714 0.0 -0.02539682600

KFFP= JDF2= KDF5=

4**2>

1s 91.392675 1s 58.564961 2s 2s 35 3s 4s 4s 5s 5s 6s 6s 7s 7s 7s

45.831666

40.019040 29.861895

24.221029 16.518677 13.224746 8.716428 6.569997 4.630659 3.171474 2.184457

1.422869 0.934125

P BASIS,ORBITALS ORB.ENERGY

4**2> 2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

0.03809523810 -0.09523809524

AND EXPECTATION

-619.0::418

16030.896951

1816.013495

0.103852

-0.097011 0.082684 -0.021240



30 30 4D 4D 50

37.409282 23.850163 16.306475 11.742645 8.156801

2: 60 60

: : !E: 2.660558

1.528362

KFRKDFl=

-0.000092 0.000047 -0.000020

-597.7:;999 0.059412 0.004270

21.219781 605.912488 26212.131805

0.001363

3s -157.266468 0.175354 0.035030 8.345083 425.053880

-0.455367

0.000103 -0.000044 0.000023 -0.000008

0.000010 -0.000004

AND EXPECTATION

KINETIC ENERGY 24359.55305856

-0.339302 -0.951157

-0.000198

VALUES 3P

-146.869424 0.166!%7 0.032069

8.294163 142.378213

5919.807770 0.008702 0.531436 0.205387

-1.229422 -0.128718 0.033564 -0.OO7184

0.003921 -0.001219 0.000604 -0.000174

AND EXPECTATION VALUES 3D 40 -127.698158 -26.817564 0.144672 0.372657 0.024379 0.159425 8.227221 3.526306 82.972193 21.452235 1070.047194 250.702739 -0.123761 -0.846637 -0.085566 0.023856 -0.008317 0.005021 -0.001727 0.000478 -0.000140

0.05714285714 0.02597402597 -0.OO432900433

-0.006899

-0.004002 0.002618 -0.000812 0.000539

-0.000886 0.000334 -0.000178 0.000053

KDD4= KFH= JDFQ=

0.020498 0.594376 -0.037541 0.014087 -0.002412 0.001545 -0.000431 0.000263

0.013155

-0.034825 -0.005493 0.004618 -0.003202

ORB.ENERGY CR>

0.070365 0.005801 21.205754

0.917717

34.951547 24.244290 17.440553 13.433381

D BASIS,ORBITALS

:

0

1

1 1

0.03330003330 -0.77142857143

VIRIAL THEOREM -2.00000710

VALUES

-3551.0::832 0.016804 0.000377 89.440672

-0.069710 -0.905227

6.827146 4.748244 3.255712 2.142777

ENERGY

-48719.27909764

61.233197 41.908390

9.227111

; 3

0.04197822380

POTENTIAL

TOTAL ENERGY -24359.72603908

ORB.ENERGY CR>

1; 5

COEFFICIENTS

-1.80000000000

S BASIS,ORBITALS

1: 7 0

0.058235 0.507418 -0.337600 -0.784795 -0.057310 0.011744 -0.002646 0.000635 -0.000162

-0.291545 1.340784

-40.5::672 0.374762

0.157930 3.768402 114.817242

0.000971 0.155187 0.224455 -0.687803 -0.568416 1.502160

-9.2:;011 0.786348 0.688652 1.703771

27.735921 0.000589 0.075080

0.114349 -0.340981

-0.000035

-0.000627 0.000321 -0.000113

-0.325834 0.825454 -0.004363 -0.905500 0.662612 0.586543 0.020348 -0.001577 0.000692 -0.000297 0.000099

4P -35.706982 0.374994

-7.3:;471 0.823238

-0.9;;371 1.993759

0.376063

-1.578092 -00%~~ -0:005041 0.003025 -0.000957 0.000460

-0.000190 o.oDDo99

0.159225 3.686194 38.437443

1516.557955 -0.007676 -0.265993 -0.198034

0.931675 0.080814

-1.194814 -0.109601 0.027222 -0.006848

0.003195 -0.000886

-0.096918 -1.154652 -0.053930 0.015190 -0.003551 0.001673

0.758129 1.613372 9.091313 332.202486 0.003442 0.125332

0.101940 -0.471475 -0.081537 0.834770 -0.274772 -0.865374

-0.083190 0.011284 -0.002636

-1.5:;991 1.776482 3.513781

0.716992 5.110335 -0.000381 -0.031374 -0.051533 0.147815 0.138115 -0.352697 -0.016120 0.439387 -0.428520 -0.246701 0.606776 0.549367 0.033855 -0.003808 0.000930

-0.1::919 5.184213 30.352303 0.235684 0.452598 0.000074 0.009052 0.014028 -0.041451 -0.040722 0.102427

0.003918 -0.126855 0.127523 0.074789 -0.231711

-0.113209 0.346537 0.571413 0.254443

4.458602 0.636381 1.547383 50.550318 0.001307 0.049000 0.040331 -0.186453 -0.038927 0.356526

-0.159678 -0.416694 0.336928

0.660719 0.190585 F BASIS,ORBITALS

AND EXPECTATION

VALUES

50

-3.966651 0.925620 0.970086 1.410413 4.443085

44.892146

-0.2;:326

ORB.ENERGY

2.891910 9.648137 0.438190


0.486437 3.848414



-0.024083 -0.224727 0.188125

-0.006739 -0.066884 0.060929

0.420219 -0.401456

0.120109 -0.125937

-0.652589 -0.137316 -0.004270 0.000541

-0.255801 0.157227 0.635798 0.413587



4F 4F SF 5F 5F

21.730747

12.694826 8.870000 4.936549 2.520080

-14.5::596 0.363201 0.154165 3.264981 12.863104 62.464749 -0.187444 -0.715750 -0.206429 0.004074 -0.001785

-0.5:;959 l-439788 2.492982

0.910453 1.430813 4.971013 -0.056363 -0.218683 0.090468 0.622950 0.473261

372

A. D. MCLEAN

and R. S. MCLEAN

Rootbaan-Hartrce-Fock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE THORIUM

D*2

TRIPLET

F.

90-3

DOUBLE ZETA

SVMETRY SPECIES NLHBER OF BASIS FUNCTIONS= NUNBER OF CLOSED SHELLS = OPEN SHELL OCCUPATIDN =

NUCLEAR CHARGE = 9O.OOOOOO NG.OF ELECTRONS= 90 VECTOR COUPLING COEFFICIENTS KDOO= -0.80000000000 KDOP* -0.106122449OD TOTAL ENERGY -24359.30408792 S BASIS,ORBITALS ORB.ENERGY

d/R**2,

1s 91.274309 57.802521

::

44.438543

37.639819 30.950662 23.249066 14.360243

11.796533

65 7s 7s

a.392573 6.079536 4.294553 2.884288

1.860897 1.114791

P BASIS,ORBITALS ORB.ENERGY


2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

56.842947 40.596296 35.838564 23.524018

14.367811 12.137022 8.345282 6.063416 4.000449 2.543267

D BASIS,ORBITALS ORB.ENERGY

4**2> 3D 3D 40 40 5D 50 6D 6D

36.690978 23.571241 15.805061 11.276388 7.576680 5.069796

3.110751 1.753975

POTENTIAL ENERGY -48718.6W58401

AN0 EXPECTATION -3551.2::666 0.016804 0.000377 89.440639 16030.747655

1816.032125

0.925383 0.094207 -0.084869 0.075483

0.022418 0.602458 -0.733887 -0.582607

-0.019370 0.007731 -i moo;;;

-0.010604 0.002044 -0.ODO278 0.000317 -0.OOOl21 o.OOOD57

0.000475 -0.000166 0.000073 -0.ODOO23 0.oooD08

1:

:

2F

7 0

i

i

ii

0.03673469388 KINETIC ENERGY 24359.29649608

VIRIAL

THEOREM

-2. WOO0031

VALUES

-519.2::450 0.070365 0.005801 21.205776

-0:000871

KIN=

1:

-0.000018 O.OOWO8 -0.WOW2

O.OOOOOl

0.175356 0.035032 8.344920 425.022049 :~*w4~~ -0:265701

1.247496 0.014029 -1.345576 -0.067852 0.036237 -0.006401 o.w3061 -KzE -pl&l~; .

-40.7:572 0.374776 tie ::i:::

114:817812 0. DO0894 0.158432 0.136744 -0.652820 -0.247348 1.260288 -0.853567 -0.445978 -0.021899 0.004641 -0.w1159 O.OW552 -EzE.

-9.4::990 0.785272 0.686581

1.706140 27.814055 -0.000232 0.078295 0.052412 3.299350 -0.175922 0.718415 -0.556167 -0.395351 0.879904 0.403492

-0.002514 0.002891 -0.000636 o.ow210

6s -1.688274

1.747089 3.395564 0.730471 5.347193 -0.000105 -0.033322 -0.027232 0.135013 0.075470 -0.315054 0.230006 0.230930 -0.598997 -0.084259 0.782917 0.354577 El.

-0.1&5 4.992632

28.103679 0.245404 0.506273 -0.000108 0.010162 0.w5015 -0.035097 -0.025663 0.095896

-0.074915 -0.062632 0.180095 0.025503 -0.327808 O.OU983

0.610333 0.490849

AND EXPECTATION -597.8iE390

0.059412 0.004270

21.219766 605.895007 26207.755086 -0.130653 -0.870929

-0 .W1955 -0.009257 0.008450 -0.007336

0.001934 -0.001020 0.000269

-0.woo91

VALUES 3P -147.041264

-157.4::957

0.166590 0.032070 8.293986 142.365771

5918.206798 0.021078 0.550491

0.106755 -1.210212 -0.113517 0.058880

-0.010657 0.004878

-0.w1130 O.OOG367

AND EXPECTATION VALUES 30 4D -127.868882 -27.Ofk264 0.144672 0.372659 0.159420 0.024379 8.227263 3.526197 21.451368 82.970881

1069.901696 -0.140389 -0.841072 -0.069342 0.017815 -0.004395 0.001877 -0.000497 0.000166

250.711284 0.067573 0.503832 -0.444598 -0.705494 -; . cm;

-0: 000503 0.000161

-35.1t4&28 0.376006 0.159234 3.686137 38.437342 1516.490063 -0.017050 -0.269823 -0.138309 0.924225 -0.570297 -0.632170 -0.045849 0.011381 -0.W2168 o.ooo599

-7.5:;485

0.821579 0.754742

6P -1.063237 1.949457 4.254146

1.616559 9.128629 333.870216

531757344

0.009433 O-123983

0.003393 0.050626

0.078928 -0.478938 0.340416 0.469497

-0.670384 -0.555598 -8 .;;a;;; .

%:;:i

0.031195 -0.194090 0.122390 0.235948 -0.416275 -0.167487 0.739373 0.412013 F BASIS,ORBITALS

50 -4.129204

0.921521 0.960593 1.416131 4.476575 45.275228 -0.027917 -0.225168 0.254155 0.350497 -0.635182 -0.533817 -0.021344

O.Wl914

-0.3!&71 2.766490 8.750486 0.456114 0.526950 4 *223494 -0.008867 -y4f 0: 122803 -0.266671 -0.100951 0.616598 0.532480

ORB.ENERGY
4**2> d/R**3>

4F 4F

18.610494 10.302522

AND EXPECTATION 4F

-14.666950 0.361477 0.151651 3.268576 12.854650 62.028673 -0.388040 -0.695210

VALUES

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

TABLES.

Atomic

Wave

Functions,

I;

I:

i

5

:

i

i

373

Z = 55-92

Basis-Set Expansions

See page 207 for Explanations of Tables TABLE THORIUM

0*2

TRIPLET

F.

TRIPLE

90-4

ZETA VALENCE

SYMIETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUUBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 90.000000 NO.Of ELECTRONS- 90 VECTOR COUPLING COEFFICIENTS KDDO- -0.80000000000 KDO2= -0.10612244900 TOTAL ENERGY -24359.61169440 S BASIS.ORBITALS ORB.ENERGY

4’*2>

*l/R> 1s IS 2s 2s 3s 35 4s 4S 5s 55 6s 65 7s 75 75

91.333956 57.790287 45.191646 38.787730 31.178406 23.580840 14.880468 i2.777990 8.802072 6.602547 4.630661 3. I95286 2.220595 1.448990 0.954873

P BASIS,ORBITALS ORB.ENERGY

4**2>

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

60.336449 41.669902 35.500530 24.250536 18.074066 13.727091 10.000836 7.229888 5.283427 3.583412 2.327840

D BASIS.ORBITALS ORB.ENERGY CR>

4**2>

30 30 4D 4D 50 50 60 60 6D

37.090832 23.722494 16.100267 11.532502 7.799103 5.344179 3.715982 2.356328 1.441860

POTENTIAL ENERGY -48719.19376397

KDO4=

7 0

0.03673469388

KINETIC ENERGY 24359.58206957

VIRIAL THEOREM -2.00000122

AND EXPECTATION -3551.2&55 0.016804 0.000377 89.440633 16030.824589

VALUES 2s -619.273128 0.070366 0.005801 21.205524 1815.991001

-157.4::556 0.175353 0.035030 8.345107 425.050457

-40.7di850 0.374747 0.157918 3.768654 114.834447

5s -9.467739 0.784886 0.685915 1.707215 27.857383

6s -1.690196 1.746537 3.393266 0.730609 5.347333

-0.1::876 4.996242 28.213519 0.245539 0.507454

0.921714 0.099748 -0.094517 0.082569 -0.019724 0.008774 -0.005057 0.004256 -0.001066 0.000638 -0.000226 0.000119 -0.000050 0.000026 -0.000009

0.022127 0.603173 -0.566310 -0.743527 -0.020308 0.004109 -0.001094 6.000983 -0.000243 0.000128 -0.000042 0.000022 -0.000009 0.000005 -0.000002

-0.006449 -0.298325 -0.323724 1.253947 0.143495 -1.408707 -0.099560 0.056602 -0.007313 0.003830 -0.001158 0.000566 -0.000230 0.000118 -0.000041

0.000720 0.158827 0.146326 -0.628704 -0.340821 1.304781 -0.441606 -0.829619 -0.044871 0.010807 -0.002514 0.001266 -0.000470 0.000237 -0.000083

0.000207 0.077523 0.068867 -0.303169 -0.208795 0.725726 -0.204035 -0.735553 0.663919 0.603954 0.017883 -0.001094 0.000500 -0.000196 0.000064

-0.000163 -0.033217 -0.031513 0.132889 0.092090 -0.319528 0.065371 0.385496 -0.442177 -0.263617 0.645026 0.518812 0.027784 -0.002456 0.000549

0.000012 0.009943 0.008567 -0.038490 -0.028360 0.096167 -0.020811 -0.115154 0.136761 0.083393 -0.260373 -0.098118 0.372820 0.561678 0.237122

-597.9::899 0.059413 0.004270 21.219590 605.900055 26210.892685

VALUES 3P -147.078819 0.166586 0.032069 8.294178 142.381612 5920.548260

-35.9:;991 0.374977 0.159210 3.686424 38.442594 1516.805651

SP -7.542298 0.821117 0.753921 1.617731 9.141834 334.232256

6P -1.065040 1.949596 4.257206 0.651995 1.635150 53.755763

-0.079018 -0.901212 -0.025743 -0.010031 0.007199 -0.004930 0.002150 -0.001279 0.000500 -0.000230 0.000065

0.012557 0.530407 0.188329 -1.207340 -0.129833 0.025429 -0.005415 0.002520 -0.000737 0.000295 -0.000079

-0.009861 -0.265078 -0.181046 0.904865 0.138042 -1.202969 -0.144799 0.023416 -0.006441 0.002537 -0.000653

0.004368 0.125536 0.092524 -0.456892 -0.116642 0.839682 -0.083590 -0.977768 -0.135417 0.009093 -0.002275

0.001852 0.050142 0.038362 -0.186835 -0.051019 0.363156 -0.050354 -0.522696 0.184617 0.734320 0.260505

AND EXPECTATION

AND EXPECTATION VALUES 30 4D -127.905886 -27.024170 0.144672 0.372627 0.024379 0.159397 8.227169 3.526970 82.969993 21.455050 1069.955003 250.741395 -0.130956 -0.844719 -0.077253 0.020118 -0.005790 0.003085 -0.001200 0.000551 -0.000175

0.062138 0.506669 -0.383538 -0.754443 -0.041289 0.007952 -0.001957 0.000817 -0.000243

F BASIS,ORBITALS -4.1:!850 0.920758 0.959052 1.417708 4.487790 45.415080

-0.3!:813 2.780134 8.892657 0.455267 0.525432 4.205675

-0.025772 -0.226211 0.217413 0.397644 -0.549481 -0.595117 -0.048411 0.002553 -0.000764

-0.007762 -0.069244 0.068805 0.124537 -0.208394 -0.188644 0.344093 0.591781 0.263132

ORB.ENERGY



4f 4F 4F

23.330505 14.063781 8.751172

AND EXPECTATION -14.7::942 0.363058 0.153939 3.265531 12.868977 62.552946 -0.125673 -0.582686 -0.386727

VALUES

A. D.

MCLEAN

and

R. S. MCLEAN

Rootbean-Hartree-Fock

Atomic Wave Functions, Z = H-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE PROTOACTINIUM

P3

NUCLEAR CHAR6E ND.OF ELECTRONS=

QUARTET I.

DOUBLE

ZETA

TOTAL ENERGY

POTENTIAL ENERGY -5W14.11451082

-25007.07757241

AND EXPECTATION

1s



90.440146 16390.728364

0.005668 21.453794 1858.595477

0.925611 0.093796 -0.087114

0.021938 0.602214 -0.732912

0.078021 -0.019379 0.007628 -0.003551 0.002962 -0.OW835 o.WO430

-0.581066 -0.012557 0.002450 -0.OW432

1S IS 25 2S

92.283226 58.546832 44.868436 38.200790

35 35 4S IS 55 55 6S 6S 75 7s

31.441650 23.560135 14.526666 12.0548D7 8.602431 6.189467

4.316179 2.865576

-KE:

1.783506

-O:WOOl8 O.OWW7

1.061715

P BASIS.ORBITALS ORB.ENERGY





2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

56.649275 40.633014 35.668553 23.863070 14.812718 12.512074 8.54OOD4 6.132024 3.979853 2.479964

0 BASISJMBITALS ORB.ENERGY CR>

4**2>
30 30 40 40 50 50

2s -634.682109

-3633.234855 0.016618 0.000369



0.069565

o.OW441 -O.OOOlU O.WW65 -0.WOD20 o.ooooO9 -0.000003 O.OOOOOl

AND EXPECTATIDN -613.0&13

0.058719

0.031259 8.401232 146.026343

o.OO4171 27131.535569

6142.558992

-0.148935 -0.863446

0.011639 -0.011282 0.009472 -0.007993

0.001931 -0.ooo979 O.OW254 -0.WOO87 AND EXPECTATION 30

-131.649467 0.142757 0.023734 8.335916 85.157213

1112.035638

36.896370

-0.145662

23.801921

-0.838918

15.901718 11.367223 7.422522 4.721866

-0.064077 0.015487 -0.002875 0.000906

-0.03157112247

KFFB=

KINETIC ENERGY 25007.03693841

1;

:

:

I 1 :

0.01995759572

VIRIAL

THEOREM

-2.OOOOO162

-161.6;;563 0.173183 0.034167 8.451466 435.898921

-41.7::200 0.369320 0.153364 3.826075 118.385742

-0.005353 -0.300137 -0.298089 1.270833

O.WO758

0.020169 -1.350208 -0.070524 0.038851

3.527341 0.715226 5.049921

-0.000270 0.078747 0.057648 -0.305275 -0.178320 0.723295 -0.545229 -0.417367 0.876136 0.416107 0.000424

0.159002 0.147271 -0.663106 -0.252473

1.266690 -0.854859

-0.w1090 o.ooo497

-0:000096 o.WOO35

1.778502

1.735909 28.841956

-0.445231 -0.023301 0.004398

-EE: -piMom~

65 -1.506Ul

-9.4E250 0.772764 0.665267

-0.000463 O.OW165

-7.4:;542 0.808462

-0.8&46 2.OD8D37 4.527561 0.630529

32.317507 0.226363

0.397138

-0.000124 -0.031851 -yo;

-0.000119

0:071885 -0.301155 0.208702 0.237413

-0.022776

-0.571445

0.152743 0.022003 -0.264694 0.002757 0.586166 0.528212

0.008853 0.004347

-0.031073 0.084154 -0.063483 -0.056360

-0.056257 0.721472 0.407055

0.002175

-0.000136 o.oooo49

-0.1::902 5.359147

0.001721 -0.000142

VALUES

-151.1:;241 0.164472

21.468428 620.118917

KFFI=

1: 7 0

VALUES

DR8.ENERGY

49,

SYMETRY SPECIES NUH8ER DF BASIS FUNCTIONS= NUNBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

91.000000 91

VECTOR COUPLING COEFFICIENTS KFFO- -0.52380952381 KFFP= -0.09029982363

S fASIS,ORBITALS

91-1

0.024808

0.559314 0.098348

-36.8:!876 KE: 31744662 39.549549

1583.929516 -0.018603 -0.276358 -; . ;;;w;

-1.213253

-0.111911

-Oh69167

0.054649

-0.735666 -0.044177 0.0093a4 -0.w1730 O.WO548

-0.008920 0.003908 -0.000885 o.OW290

0.070877 0.504965 -0.473106 -0.685464 -0.020249

0.002104

1.506740 49.505416

0.009877 0.128088 0.079795 -0.487163 0.265102 0.555178 -0.681492

0.003157 0.049357 0.028909

-0.184088 8zE -0: 397792 -0.141294 0.687692

-0.552756

-0.017923 0.001588

VALUES -27.7::715 0.366371 0.154058 3.586627 22.173280 262.836017

Et:: 91457904 350.429059

0.456208

F BASIS.ORBITALS -3.9E459 0.907%4 0.933903

ORB.ENElY
1.439589 4.629112 47.493434



y8m 0: 279613 0.330740 -0.754025 -0.427990

374

4+*2>

4F 4F SF SF

AND EXPECTATION -15.18:542 0.355458

VALUES -0.4;:672 1.317224

0.147568 3.331058

2.020817 0.974783

13.363317 65.900280

1.616406 5.802074

20.293146 11.496321

-0.287323

-0.096197 -0.213005

6.701507 3.381033

-0.074984 0.010242

Atomic

-0.743923

Data and Nuclear

0.451831

0.711956

Data Tables.

Vol. 26. Nos. 3/4. May/July

1981

A. D. MCLEAN

Roothaan-Hartree-Pock

and R. S. MCLEAN

Atomic

Wave

Functions,

Z = 55-92

TABLES. Basis-Set Expansions See page TABLE PROTOACTINIUM

QUARTET

I.

TRIPLE

207 for

SYmETRY SPECIES NUllBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 91.000000 NO.OF ELECTRONS= 91

TOTAL ENERGY -25007.18023593 S BASIS,ORBITALS ORB.ENERGY

1s 1s 2s 2s 3s 3s 45 4s 5s 5s 65 6s 7s 75 7s

92.338690 58.575129 45.625143 39.357071 31.304339 23.927980 15.250087 13.058668 8.907342 6.609896 4.641579 3.133430 2.130261 1.384185 0.908978

P BASIS,ORBITAL ORB.ENERGY CR>

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

60.107469 41.845443 35.764114 24.474248 17.752111 14.008595 10.337780 7.441102 5.499850 3.589402 2.301656

D BASIS.ORBITALS ORB.ENERGY

3D 3D 40 40 50 50 50

37.947432 24.217195 16.697699 12.068274 8.592361 6.176173 4.125546

POTENTIAL ENERGY -50014.22700882

AND EXPECTATION -3633.2:;671 0.016618 0.000369 90.440137 16390.798260

of Tables

91-2

ZETA VALENCE

VECTOR COUPLING COEFFICIENTS KFFO= -0.52380952381 KFFP- -0.09029982363

Explanations

KFF4=

-0.03157112247

KFR=

KINETIC ENERGY 25007.04677289

1: 7 0

0.01995759572

VIRIAL THEOREM -2.00000534

VALUES 4s -41.790390 0.369317 0.153362 3.826143 118.385997

-9.4::491 0.772495 0.664795 1.736641 28.872611

65 -1.521193 1.774050 3.509117 0.717184 5.083792

-0.&47 5.351899 32.336806 0.227133 0.401550

0.000244 0.077730 0.080394 -0.317235 -0.220178 0.742407 -0.155521 -0.792435 0.710497 0.564895 0.016298 -0.000479 0.000324 -0.ow129 0.000042

-0.000216 -0.031758 -0.036032 0.134291 0.091674 -0.311278 0.037897 0.397147 -0.453442 -0.211548 0.608646 0.541311 0.032291 -0.004388 0.001079

0.000026 o.wB614 0.008987 -0.035271 -0.025555 0.081853 -0.011289 -0.107373 0.126634 0.059445 -0.213002 -0.103372 0.335840 0.572669 0.259881

-634.7:;876 0.069555 0.005668 21.453716 1858.580389

-161.7:;751 0.173182 0.034167 8.451543 435.915966

0.021592 0.602418 -0.557224 -0.750223 -0.021809 0.004965 -0.001279 0.001094 -0.wo249 o.wo130 -0.000042 o.OWO21 -0. wwo9 0.000005 -0.000002

-0.006251 -0.298149 -0.354139 1.284205 0.157340 -1.421140 -0.098431 0.053576 -0.006417 0.003317 -0.ooo992 O.WO458 -0.000192 0.000103 -0.000037

.S AND EXPECTAT ION VALUES 3P -613.0:!140 -151.154528 0.058720 0.164470 0.004171 0.031258 21.468380 8.401339 620.131793 146.039396 27135.432464 6144.766900

-36 ii958 0.369291 0.154403 3.744650 39.648877 1583.964114

5P -7.489716 0.808133 0.730864 1.645679 9.466595 350.632700

6P -0.910796 2.002355 4.504926 0.632756 1.519843 50.011627

-0.010887 -0.269606 -0.176670 0.915416 0.162484 -1.230528 -0.147144 0.019670 -0.w5311 0.001813 -0.000496

0.004800 0.128103 0.09oB43 -0.464012 -0.144232 0.876158 -0.069437 -0.973596 -0.155665 0.004945 -0.001809

0.001961 0.048064 0.035764 -0.179049 -0.058377 0.355273 -0.037227 -0.493098 0.151176 0.708775 0.313309

0.922209 0.098829 -0.095018 0.083130 -0 .Oi9671 0.009206 -0.004884 0.003992 -0.000936 0.000550 -0.000191 o.owo95

-0.089671 -0.898849 -0.014801 -0.012272 0.009770 -0.007400 0.002813 -0.001558 0.000561 -0.000228 0.000068 AND EXPECTATION

1: 5 0

0.014557 0.537115 0.176881 -1.213442 -0.131498 0.037469 -0.006907 0.002933 -0.ooo793 0.000280 -0.000078

0.000699 0.158994 0.166360 -0.651543 -0.360719 1.330703 -0.375966 -0.898533 -0.042351 0.009454 -0.002177 0.001019 -0 .OW384 0.000204 -0.000073

VALUES

F BASIS.ORBITALS

-131.6:599 0.142757 0.023733 8.335872 85.159689 1112.264999

-27.8::477 0.366371 0.154058 3.586760 22.174334 262.803051

-4.0:8115 0.907604 0.933673 1.440511 4.635441 47.590146

-0.121175 -0.847040 -0.087319 0.023431 -0.007207 0.003603 -0.000851

0.056796 0.510987 -0.311035 -0.805334 -0.060946 0.008543 -0.001322

-0.023715 -0.227299 0.171202 O.U5042 -0.341049 -0.658767 -0.196328

ORB.ENERGY CR>

4**2>

4F 4F 5F 5F 5F

375

21.861699 12.684142 8.639043 4.984937 2.612197

Atomic

AND EXPECTATION

VALUES

-15.2!:692 0.355498 0.147508 3.331128 13.371737 66.081162

-0.4::799 1.370294 2.250582 0.953773 1.561463 5.577247

-0.198849 -0.734008 -0.178229 0.010688 -0.003287

-0.062870 -0.226542 0.123952 0.622122 0.442508

Data and Nuclear

Data Tables,

Vol. 26, Nos. 3/4. May/July

196’

376

A. D. MCLEAN and R. S. MCLEAN

Roothaan-Hartwe-Fock

Atomic Wave Functions, Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE PROTOACTINIUH

D*lP2

NUCLEAR CHARGE = NO.OF ELECTRONS= VECTOR KDDO= KFFO= JDFO= KOFI=

QUARTET J.

DOUBLE

91-3

ZETA

SYMETRY SPECIES mMBER OF BASIS FUNCTIONS= NlMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

91.000000 91

COEFFICIENTS KDD2= 0.05714285714 -0.85714285714 KFFP- -0.07301587302 0.0 3DF2= -0.04761904762 -0.05714285714 KDFC= 0.03936458489

1: 7 0

1;

i

,F

COUPLIR

-1.80000000000

TOTAL ENERGY -26007.00020471 S BASIS.ORBITALS

POTENTIAL

ENERGY

-50013.97B84612

AND EXPECTATION

KDDC KFN= JON=

0.05714285714 -0.02086792993 O.W2886DO289

KFR= KDFl=

KINETIC ENERGY 26DO6.97864O42

0.03163412250 -0.48571428571

VIRIAL

THEOREM

-2.OOOOOoB6

VALUES 3s

DRB.ENERGY CR>

CR**&

1s 92.270104 1S 58.357114 2S 2s 35 35 45 4s 5S

41.812685

37.713869 31.570327 23.493657 14.456787 11.880570 8.544978

5S

6.131301

65 6S 7S 7s

4.328820 2.893037

1.835152 1.095017

P BASIS,ORBITALS ORB.ENERGY

4**2>

2P 2P 3P 3P 4P 4P 5P 6P 6P 6P

57.220094 40.948223

35.817291 23.886881 14.828667 12.587630 8.441706

0.000369 90.440105 16390.700266

0.075716 -0.020131 0.007471 -0.003393 0.002839 -0.OOO864 O-ODD452 -0.OOO158 O.OWO67 -0.000021 0.000007

-0.005254 -0.301797 -0.241259 1.241270 -0.015827 -1.334916 ‘Ezi -0: 006346 0.002886 -x%:t -O:OW106 0.000037

146.026644 6142.612326

39:655716 1584.221563

0.021611

-0.016867 -0.274058 -0.144491 0.936567 -0.438208 -0.763792

0.164472

0.031259

0.002429 -0.009978 0.008740 -0.007349 0.001734

AND EXPECTATION 30

-131.875145 0.142758 0.023734 8.335825 85.156788

1112.108813

16.149941

-0.071449

11.578796 7.706069 5.109919

0.018002 -0.004138 0.001738

-0.ow451 0.000148

-37.0;:264 0.369273 ;. y454:;

8.401226

-0.135535 -0.869434

-41.9::815 0.369304 0.153351 3.826361 118.406366

-9.6%72 0.771316 0.662602 1.739462 28.971168

-1.6i823 1.744544 3.389814 0.730503 5.314912

0.000773 0.159764

-0.000358 0.079485 0.043600 -0.295460 -0.167343 0.718605

-0.000053 -0.033014 -0.022921

0.122403 -0.648394 -0.225702

1.251227 -0.907647 -0.394967 -0.021747 0.004494 -0.001197 0.000655 -0.000166 0.000055

-0.595789 -0.369872 0.903609

0.389261 -0.003144

0.002991 -xE:.

0.130344 0.069894 -0.307633 0.240521 0.217848 -0.602601

-0.039852 0.753722 0.373468 0.002436 0.000403

-0.1::594 5.132688 29.680850 0.237492

0.464931 -0.ODO132 o.w957i 0.003157

-0.032316 -0.023080 0.089684 -0.074706 -0.054458 0.170265 0.017381 -0.294042 0.026015 0.599269 0.508543

VALUES 3P

620.111092 27131.478412

-0.136229 -0.843232

1.710217

o.OOOOO1

0.173183 0.034167 8.451476 435.897793

-151.346912

37.286083 23.946461

3.115451

-0.OWO85 0.000037 -0.000012 0.0OOOO6 -0.000002

-161.906103

-613.2:!789 0.058720 0.004171 21.468241

0.000252 -0.WOO85



0.000190

AND EXPECTATION

-0.000931



0.022367 0.604307 -0.776464 -0.544233 -0.007368 0.001343 -0.000112

-0.083986

6.091957

ORB.ENERGY eR>

-634.8&03 0.069556 iW5668 21.453676 1858.565531

0.926476 0.092921

4.016168 2.529272

D BASIS.ORBITALS

3D 30 40 4D 50 50 6D 6D

-3633.4::558 0.016618

0.554583

0.109903 -1.215254 -0.115626 0.067188 -0.008944

O.W4176 -0.OOD996 0.000323 VALUES 4D -28.003713 0.366344 0.164034 3.586978

22.177089 262.866800 0.065341 0.508379 -0.420996 -0.728036 -0.029606 0.004288 -0.000673 0.000220

‘K::f: -0: 002306 0.000730

-7.6%36 8%E 1:549368 9.511527 352.669046 0.009340 0.126838 0.083101 -0.488987

0.255851 0.56OOD7 -0.708162 -0.621206 -0.014561 0.000995

-0.9:!769 1.956913 4.293694 0.64B354 1.606249 53.173739 0.003162 0.050277 0.031511

-0.191355 0.081485 0.267393 -0.424935 -0.130683 0.716021 0.427689 F BASIS,ORBITALS

-4.li506 EK:63 1:447459 4.678247 48.089109 yoke p;~: -01657888 -0.515728 -0.020127 0.002238

-0.2!!567 2.818009 9.132776 0.449582 0.513292 4.144882 -0.w8311 -0.066311 0.068462 0.123816 -0.267267 -0.079829 0.605266 0.547980

ORB.ENERGY

4**2> 4F 4F 5F 5F

20.570778

11.699744 7.160378 3.615661

AND EXPECTATION

-15.4::957

VALUES 5F -0.591516

0.355504 0.147590 3.330937 13.365008 65.946203

6.164048

-0.269897 -0.746389 -KZ

1.277004 1.885211 I.001275 1.699963 -0.090218 -0.235834 0.4oD492 0.758733

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

TABLES.

Atomic

Wave

Functions,

377

Z = 55-92

Basis-Set Expansions

See page 207 for Explanations of Tables TABLE 91-4 PROTOACTINIUM

O*lF*Z

QUARTET J.

TZ VALENCE.

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 91.000000 NO.OF ELECTRONS= 91 VECTOR COUPLING COEFFICIENTS KDOP= 0.05714285714 KDOO= -1.80000000000 KFFO= -0.85714285714 KFFL- -0.07301587302 0.0 JOFP= -0.04761904762 JOFO= KOF3= -0.05714285714 KDF5= 0.03935458489 TOTAL ENERGY -25007.08982478 S BASIS,ORBITALS ORB.ENERGY 1s IS 2s 2s 3s 3s 45 4s 5s 5s 65 65 7s 75 7s

92.273922 59.363490 43.852295 37.703950 31.364934 23.388726 14.494691 11.903994 8.510998 6.049924 4.431489 3.011407 2.158247 1.429652 0.945264

P BASIS,ORBITALS ORB.ENERGY

CR**?>

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

59.038846 41.421021 35.587357 24.478264 17.907153 13.950305 10.121126 7.507838 5.759270 3.735935 2.397608

0 BASIS,ORBITALS ORB.ENERGY




37.405119 24.019558 16.231245 11.719247 8.235181 5.874239 4.535006 2.704243 1.558912

POTENTIAL ENERGY -50014.03994590

AND EXPECTATION VALUES 1s -3633.458562 -634.9;;045 0.016618 0.069556 0.000369 0.005668 90.440100 21.453501 16390.689693 1858.531343

KDD4= KFN= JOF4=

0.05714285714 -0.02085792993 0.00288600289

KFF6= KDFl=

KINETIC ENERGY 25006.95012112

s 15 7 0

F 5

s 3 1

1; i

:

0.03153412250 -0.48571428571

VIRIAL THEOREM -2.00000559

3s -161.933959 0.173181 0.034167 8.451561 435.890910

-42.oE392 0.369300 0.153348 3.826383 118.406614

5s -9.663991 0.771105 0.662235 1.740049 28.993636

-1.6!:911 1.741271 3.376709 0.732018 5.341361

-0.1::309 5.132826 29.768427 0.237860 0.457245

0.020434 0.592730 -0.870629 -0.427148 -0.017845 0.004082 -0.001012 0.000905 -0.000297 0.000160 -0.000069 0.000036 -0.000017 0.000008 -0.000003

-0.003392 -0.297744 -0.341760 1.352354 -0.061301 -1.310386 -0.060447 0.031985 -0.005574 0.002779 -0.001093 0.000534 -0.000241 0.000120 -0.000040

0.000035 0.157145 0.186102 -0.721704 -0.194553 1.238546 -0.901870 -0.404217 -0.023041 0.005811 -0.002128 0.001156 -0.000510 0.000256 -0.000087

-0.000676 0.078119 0.073073 -0.330065 -0.152199 0.713864 -0.594578 -0.371783 0.920575 0.374228 -0.010014 0.006067 -0.002099 0.000992 -0.000327

0.000253 -0.032850 -0.031733 0.140301 0.067570 -0.309821 0.251050 0.204645 -0.594695 -0.056029 0.709698 0.422566 0.011102 0.001012 -0.000456

-0.000072 0.009239 0.008914 -0.039444 -0.019209 0.087588 -0.070678 -0.059763 0.177464 0.010430 -0.257541 -0.052240 0.353707 0.549124 0.258006

AND EXPECTATION VALUES 2P 3P -613.275567 -151.374978 0.058720 0.164470 0.004171 0.031258 2i .468192 8.401349 620.119420 146.040440 27134.131055 6144.951411

-37.1:!767 0.369272 0.154388 3.744921 39.655144 1584.267854

5P -7.690428 0.806101 0.726893 1.650002 9.517760 352.734869

6P -1.004028 1.952755 4.277334 0.650065 1.616566 53.572931

0.018766 0.542450 0.164976 -1.210422 -0.129487 0.033564 -0.007253 0.003710 -0.001018 0.000311 -0.000085

-0.013228 -0.272132 -0.172601 0.916849 0.145283 -1.220729 -0.146636 0.028373 -0.007136 0.002054 -0.000534

0.005939 0.129623 0.089667 -0.466950 -0.126695 0.862350 -0.068428 -0.955381 -0.170776 -0.001499 -0.000422

0.002546 0.050021 0.036858 -0.186562 -0.051109 0.358449 -0.031614 -0.514183 0.115214 0.729389 0.324591

AND EXPECTATION VALUES 30 -131.903260 -28.0;;886 0.142758 0.366343 0.023733 0.154032 8.335829 3.587007 85.156313 22.177170 1112.082554 262.854598

50 -4.201345 0.902465 0.922058 1.448339 4.683988 48.169346

-0.2:;503 2.805734 9.088380 0.452443 0.520592 4.208306

-0.026649 -0.227887 0.222053 0.403829 -0.454439 -0.626417 -0.119216 -0.003970 0.000610

-0.007560 -0.068469 0.072002 0.116264 -0.146965 -0.247790 0.180008 0.634338 0.400158

0.925904 0.091563 -0.091164 0.085394 -0.020742 0.007852 -0.003601 0.003009 -0.000951 0.000553 -0.000247 0.000130 -0.000061 0.000031 -0.000010

-0.105359 -0.893807 -0.000474 -0.015763 0.011274 -0.008256 0.003615 -0.002309 0.000813 -0.000287 0.000083

-0.132793 -0.843337 -0.078723 0.023494 -0.008113 0.004789 -0.001670 0.000463 -0.000134

0.063460 0.508206 -0.395560 -0.741756 -0.040645 0.005526 -0.000867 0.000164 -0.000024

F BASIS,ORBITALS ORB.ENERGY



WR**2> 4F 4F 5F 5F 5F

22.381812 13.104393 9.196191 5.206569 2.727447

AND EXPECTATION VALUES 4F -15.447723 -0.6iL808 0.355487 1.339337 0.147475 2.140456 3.331171 0.973395 13.373104 1.623015 66.111118 5.852530 -0.174837 -0.717413 -0.215843 0.004463 -0.002071

-0.055881 -0.231801 0.082053 0.632798 0.457471

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

Atomic Wave Functions, 2 = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables

TABLE URANIUM

QUINTET

I.

92-1

DOUBLE ZETA

SYMETRY SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 92.WOOOO NO.OF ELECTRONS= 92 VECTOR COUPLING COEFFICIENTS KFFP= -0.06746031746 KFFO= -0.35714285710 TOTAL ENERGY -25664.32700865 S BASIS,ORBITALS ORB.ENERGY

1s 1s 25 iS 3s 35 4s 45 5s 5s 65 6s 7s 7s



91.439590 16754.670664

21.701607 1901.625331

93.277512 59.026791 45.296435 38.260405 32.008877 23.802537 14.608501 12.076816 8.765460 6.288555

0.068764 0.005539

0.926805 0.092520 -0.085393 0.077188 -0.020088 0.007430 -0.003516 0.002983 -0.000877 0.000435

0.022042 0.604894 -0.773444 -0.54&&l -0.008830 0.001662 -0.000236 0.000294 -0.wo113 O.WOO48

4.381976

-0.000143

-0.oow15

2.902383 1.802044 1.070794

0.000060 -0.WOO18 0.000007

O.OOOOO6 -0.OOOOO2 0.000001

4**2>

634.497573


28076.381407

57.050604

2P 41.019954 3P 35.591156 24.267694

15.561942 13.047440 8.560275

6.139427

6P

4.031872

6P

2.509864

0 BASIS.ORBITALS ORB.ENERGY








-166.3;:468 0.171063 0.033335 8.557963 U6.907402

5s -43.2::098

-9.809903

0.364013

0.758287 0.640603 1.771509 30.101750

0.148978 3.884128 122.032364

-155.6;!731 0.162408 0.030478 8.508439 149.733262 6372.659172

-38.2&05 0.363741 0.149786 3.803419 40.886427 1653.630645

-7.7:;904 0.792252 0.702449 1.680734 9.883138 371.325564

-0.9:!065 1.970004 4.359745 0.643047 1.568607 52.247361

0.025545 0.561700 0.106639 -1.219280 -0.109984

-0.018435 -0.279914 -0.150001 0.951770 -0.271490 -0.929673 -0.049185 0.012143 -0.002433 0.000761

O.OlW16 0.130458 0.087083 -0.500871 0.149741 0.670775 -0.731884 -0.499690 -0.013889 0.000892

0.003165 0.050224 0.031405 -0.188335

0.009043 -0.w7110

O.Wl621 -0.000883 O.OW2i3

-0.000082 AND EXPECTATION

-0.145566 -0.839210 -0.064024 0.016815 -pm; .

THEOREM

-2.OOOWO56

-0.000358 0.080109 0.047529 -0.300804 -0.170907 0.725934 yo;;~

-0.012327

0.023113 8.444537 87.371702 1155.288235

VIRIAL

0.000722 0.160456 0.129935 -0.656131 -0.231989 1.259432 -0.926254 -0.376610 -0.022795 0.004325 -0.w1103 o.wo503 -0.wo139 0.000050

-0.153448 -0.860693 0.014489

-135.9;:722 0.140892

KINETIC ENERGY 25664.31267255

F 4

:

-0.00334261698

-0.005210 -0.302186 -0.258286 1.257413 -0.w9411 -1.339611 -0.067876 0.038207 -0.006559 O.W2818 -0.000814 0.000318 -0.oooo94 0.000034

AND EXPECTATION

-628.7&83 0.058043 0.004075 21.716890

KFF6=

-0.02912239276

1:

VALUES

4**2>



5P

AND EXPECTATION

-650.7::839

ORB.ENERGY

3P 4P 4P 5P

ENERGY

-3716.5::574 0.016436 0.000361

P BASIS,ORBITALS

2P

POTENTIAL

-51328.63968120

KFF4=

1: 7 0

-1.5::300 1.745319 3.397812 0.729244 5.262484

-0.lE594

-0.0ooo97 -0.032366 -0.025173

-0.wo134 0.008887 0.003020 -0.029875 -0.021831 0.083386 -0.068954 -0.051814 0.154688 0.018316 -0.262342 0.007416 0.586917 0.526712

0.130816 0.068606

-0.302169 0.230569 0.226100 -0.588460 -0.042898 0.725863 0.399219 0.004135 -0.000026

8 : y;;; -Oh00267 0.002296 -0.000498 o.wo177

5.301262 31.637628 .0.228739 0.403260

VALUES

0.056014

-0.006945 0.003316 -0.000805 0.000261 VALUES -28.9:!267

0.360272 0.148939 3.647279 22.909627 275.372669 0.071182 0.507487

-0.480164 -0.679562 -0.019378 0.002014

b%~~: -0:423526 -0.104939 0.692622 0.445989

F BASIS,ORBITALS

-4.2!:648 0.886287 0.889890 1.476411 4.867530 50.793086 -0.029027 -0.231765 0.290360 0.327475 -0.773851 -0.408855

378

ORB.ENERGY

4F 4F

5F 5F

20.598479 11.708213

6.750678 3.447033

Atomic

AND EXPECTATION _-

-16.1::528 0.348084 0.141312 3.396998

13.879850 69.633329 -0.288221

-0.745447 -0.070291 0.010382

Data and Nuclear

VALUES --

-0.5::213 1.265482 1.870015 1.016410 1.756112 6.490370 -0.100968 -0.215166 0.486021 0.679076

Data Tables.

Vol. 26, Nos. 3/4, May/July

196

A. D. MCLEAN

Roothaan-Hartree-Fock

and R. S. MCLEAN

TABLES.

Atomic Wave Functions, 2 = 55-92

Basis-Set Expansions

See page 207 for Explanations TABLE URANIUM

F'4

QUINTET

I.

TRIPLE

92-2

ZETA VALENCE

SYIMETRY SPECIES NUi@ER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 92.000000 NO.OF ELECTRONS= 92 VECTOR COUPLING COEFFICIENTS KFFO= -0.35714285710 KFF2= -0.06746031746 POTENTIAL

TOTAL ENERGY -25664.43174473 S BASIS.ORBITALS ORB.ENERGY



1s 93.323683 1s 58.997090 2s 2s 3s 3s 45 4s 55 55 6s 6s 7s 7s 75

45.968250 39.303090

91.439577 16754.722572

-0.005349 0.004474 -0.000989 0.000571



-0.000196 0.000098 -0.000042 0.000023 -0.000008

-0.060639

43.151996

-0.908086

36.612572 25.243503 19.777628

-0.039898 -0.008017 0.005746

14.399313

-0.003595

11.033047 7.701361 5.600000 3.675616 2.352269

0.001656 -0.OOiJ835 0.000321 -0.000141 0.000043

ORB.ENERGY CR>

4**2>

38.306754

24.512992 16.874699 12.242403

8.746916 6.272268

4.186094

0.021728

0.605938 -0.627585

-0.687997 -0.015627

0.003145 -0.000679 0.000635 -0.000141 O.OWO66 -0.000020

0.000010 -0.WOOO4 O.OWOO2

-0.000001

AND EXPECTATION VALUES 3P 2P -628.820048 -155.706858 0.058043 0.162406 0.004075 0.030478 8.508551 21.716854 634.518851 149.750192 28082.524621 6375.734063

63.566331

0 BASIS,ORBITALS

21.701534 1901.607260

0.009234

AND EXPECTATION

33 -135.955655 0.140893 0.023113 8.444486 87.373941

1155.507937 -0.122356 -0.846872 -0.086161 0.023697 -0.007120 0.003501 -0.000822

KFN=

-0.02912239276

-0.00334261698

KFF6=

KINETIC ENERGY 25664.30316958

1; 5 0

1: 7 0

VIRIAL THEOREM -2.00000501

VALUES

-650.7::568 0.068764 0.005539

0.924013 0.096791 -0.091949 0 .OB1049

15.312306 13.254541 9.094538 6.750003 4.745575 3.200402 2.187645 1.422424 0.928242

<:R**2>

30 30 40 40 50 50 50

-3716.5:;722 0.016436 0.000361

-0.020487

ORB.ENERGY

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P 6P

AND EXPECTATION

31.752179 24.151469

P BASIS.ORBITALS

ENERGY

-51328.73491430

of Tables

0.009455 0.522020 0.221863

-1.195398 -0.154426

0.015622 -0.003896 6.001525 -0.000410 0.000157 -0.000044 VALUES 40 -29.023809 0.360276 0.148944

3.647413 22.910667 275.324851 0.057568 0.513785

-0.319831 -0.800845 -0.056494 O.W7103 -0.001061

3s -166.427479 0.171062 0.033335 8.558042

446.921703

-43.2::036 0.364011 0.148977 3.884186 122.032106

-0.005908 -0.301030

0.000659 0.160693

0.144196

-0.305266 1.256028 0.117657 -1.402575 -0.100476 0.057897 -0.006546 0.003317 -0.000979 o.ow450

-0.642023 -0.334131 1.320472 -0.407885 -0.869497

-0.043192 0.009623

-0.000189 O.OWlW -0.woo35

-0.002247 0.001055 -0.000403 o.ow211 -0.000074 5P

-38.2:!251 0.363741 0.149785 3.803383

40.885591 1653.737830 -0.w7410 -0.264305 -0.195224 0.886377

0.197555 -1.193226 -0.173358 0.012584 -0.004055 O.Wl504 -0.000415

0.035545 0.408044 -0.459265 -0.212283 0.604248 0.545059 0.034535 -0.004498 0.001087

-0.109126 0.126789 0.058440 -0.207217 -0.106277 0.318150 0.574038 0.278369

0.001141 -0.170799 -0.063401 0.344401 -0.008573 -0.507912 0.142263 0.704735 0.320851

4F 4F 5F 5F 5F

-0.311467

0.000026 O.W8631 0.007783 -0.034550 -0.023827 0.083661 -0.010283

0.047860 0.037537

ORB.ENERGY

-0 i 024329 -0.231012 0.176935 0.452102 -0.362531 -0.656212

0.407678

1.581472 52.736213

F BASIS,ORBITALS

4.874637

-0.000200 -0.032296 -0.031557 0.132940 0.086792

3.380899 0.731167 5.296493

-0.1:;507 5.294713 31.663713 0.229494

4.337810 0.645240

-1.013815 -0.167153 0.008896 -0.002803

50.907815

0.000225 0.079069 0.070039 -0.314620 -0.208226 0.742751 -0.160607 -0.803389 0.716336 0.567270 0.016725 -0.000536 0.000353 -0.000140 0.000045

1.741113

-0.933512 1.964506

0.003011 0.127001 0.097903 -0.446991 -0.153153 0.844391 O.Wl116

0.889511 1.477430

6s -1.561116

6P

-7.816294 0.791940 0.701901 1.681558 9.892123 371.496162

-4.2::606 o.Ba5909

5s -9.837363 0.758031 0.640163 1.772239 30.133526

22.040804 12.786751 8.601757 5.085516 2.706993

AND EXPECTATION 4F -16.173336 0.348147 0.141287 3.396937 13.887220 69.805987 -0.206408 -0.741436 -0.162753

VALUES 5F

-0.556190 1.303977 2.034303

1.001425 1.715309 6.316681 -0.068488 -0.234824

0.013792 -0.003896

0.149532 0.623102 0.416966

-0.183604

379

Atomic

Data and Nuclear

Data Tables,

Vol. 28. Nos. 314. May/July

1981

380

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hartree-Fock

TABLES.

Atomic Wave Functions, Z = 55-92

Basis-Set Expansions

See page 207 for Explanations

of Tables

TABLE 92-3 URANIUM

D*lF*3

QUINTET

K. DOUBLE

ZETA

SYMETRY SPECIES NUR8ER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

NUCLEAR CHARGE = 92.WOOOO NO.OF ELECTRONS= 92 VECTOR KDDO= KFFO= JDFO= KDF3=

COUPLING COEFFICIENTS -1.8OOWWWW KW2= 0.05714285714 -0.52380952381 KFFP= -0.09029982363 0.0 JDFt= -0.01269841270

-0.07619047620

K8F5= 0.03410730684

TOTAL ENERGY -25664.22307110 S BASIS,ORBITALS ORB.ENERGY



16754.738411

-650.9::106 0.068765 0.005539

21.701398 1901.605267

0.925190 0.095411

0.022494 0.607473 -0.703265

-0.090659 0.080553

31.830698 23.952031

-0.020490

-0.616191 -0.014367

0.008483 -0.004474 o.aa3705 -0.000859 O.OOO468 -0.aaa153 O.OOOO65 -0.000020 o.oWao7

0.003303 -0.001038 o.ooo957 -0.ooo249 O.QOO127 -0.WW40 O.OWO18 -0.aaaW5 o.Waao2

14.973790 12.771503 8.818758 6.426987 4.479547

2.991564 1.874683 1.112144

ORB.ENERGY





AND EXPECTATION -629.0:!511 0.058043 0.004075

21.716706 634.494660

28077.509410

-155.9ii601 0.162408 0.030478 8.508437

0.017614 0.556984 0.155258

13.315960

-0.004711

6.218911 4.109313 2.581835

0.001283 -0.wo754

o.wo212 -0.OWO72 AND EXPECTATION 3D

ORB.ENERGY CR>



-136.129572 0.140894 0.023114



8.444415 87.372128 1155.447226

37.929537 24.339273 16.552051 11.906242 7.928676

5.273291

-0.131217 -0.845515 -0.074282 0.018210 -0.004060 0.001698

3.212517

1.763066

-aozE .

0.033335 8.557955 446.918928 -0.006074 -0.302219 -0.282448 1.255892 0.053372 -1.368491 -0.080355 o.ou771 -0.005273 0.002479 -0.aaa700 O.OOO274 -0.000080 0.000028

-38.4:!341 0.363722 0.149772 3.803688

-0.012827 -0.280684 -0.186699 0.975285 -0.104323 -1 .a83443 -0.057401 0.015616

-0.124981 -0.877075 -0.aWO68

8.577081

3s -166.624212 0.171064

40.892201 1653.833355

0.006764

F 4

1

:

5

KFF6= 0.01995759572 KDFl= -0.31428571430

KINETIC ENERGY 25664.22865564

149.733541 6372.609029

-0.010921

5

0

D 8

VIRIAL THEOREM -1.99999978 5s

-43.4;;257 0.363998

-10.026279 0.756902

:-&8:i: 122:052768

E% 301234097

o.wo903 0.161035

-0.ww71 0.080187 0.056331 -0.304806 -0.193470

0.136594 -0.647674 -0.284341 1.292016 -0.666782 -0.627338 -0.031725 0.006931

-0.0015B4 O.WO685 -0.OW185 O.WW65

0.740343

-0.391282 -0.580661 E% O:W25W 0.001772 -0.wo348 o.wo122

6s -1.661978 1.712480 3.267165 0.744589 5.534924

5.083247 29.114424 0.239598 0.459683

-0.000239 -0.033144 -0.029939 0.136143 0.079243 -0.314705 0.135046 0.325186 -0.572620 -0.084721 0.737165 0.402266 a.004853 -0.000078

-0.000104 o.w9507 O.WU65 -0.032763 -0.025868 0.090886 -0.046322 -0.081498 0.157905 0.031951 -0.283727 0.009438 0.592811 0.521776

-0.lG912

VALUES

58.365715 41.614704 34.709635 24.544641 16.554704

D BASIS.ORBITALS

3D 30 4D 40 50 50 60 60

91.439570

0.05714285714 -0.03157112247 0. W1443WlU

1:

VALUES

45.673859 38.845780

P BASIS,ORBITALS

2P 2P 3P 3P 4P 4P 5P 5P 6P 6P

AND EXPECTATION -3716.7:;120 0.016436 O.WO361

1s 93.307422 1s 58.800149 2s 2s 35 3s 4s 4s 5s 55 65 6s 7s 7s

POTENTIAL ENERGY -51328.45172673

KDM= KFNJDN-

1: 7 0

-1.241035 -0.109978

0.041348 -X~~

-O:OW763 O.OOO248

-0.003072 o.wo957

-8.Oi!257 0.790255 0.698839 1.685178 9.936284 373.475979 8%E

0: 105394 -0.512954 0.047034 0.765544 -0.709396 -0.515131 -0.014883 0.001028

0.360248 0.148920 3.647679

22.913933 275.386522 0.062476 0.513316 -0.389906 -0.755920 -0.033163 0.004985 -0.000830 0.000266

4.135211 0.661039

1.670966 56.053206 0.002120 0.052439 0.039416 -0.199096 a.001922 a.342591 -0.423904 -0.128145 0.71114a 0.433984 F BASIS.ORBITALS

VALUES 4D

-29.219912

-1 .OK557 1.920178

AND EXPECTATION 4F

-4.4:!275 0.881587 0.879922 1.484237

4.917458 51.412331

-a.2&28 2.742146 8.647233 0.462188 0.543075 4.466136

-0.026083 -0.233658 0.227945 0.403106 -0.650870 -0.526146 -0.021810 0.002437

-0.aG8a74 -0 .a67896 0.063809 0.133046 -0.266811 -0 .a85962 0.602267 0.552422

4F 4F 5F 5F

ORB.ENERGY

-16.364006 0.348114 0.141326 3.396887 13.880363 69.654365

20.732126

-0.279707 -a.747014 *"o.m;

11.806906 6.992264 3.624190

VALUES 5F

-0.6ii684

1.229903 1.756961 1.043154 1.842027 6.876818 -0.099449 -0.230272 a.459947

0.700463

A. D. MCLEAN

and R. S. MCLEAN

Roothaan-Hat-tree-Fock

Atomic

Wave

Functions.

381

Z = 55-92

TABLES. Basis-Set Expansions See page 207 for Explanations of Tables TABLE 92-4 URANIUM

D*lF*3

QUINTET

K. TRIPLE

ZETA VALENCE

NUCLEAR CHARGE = 92.000000 NO.OF ELECTRONS= 92 VECTOR COUPLING COEFFICIENTS KDDO= -1.80000000000 KDDP= 0.05714285714 KFFO= -0.52380952381 KFFP= -0.09029982363 JDFO= 0.0 JDFZ= -0.01269841270 KOF3= -0.07619047620 KDFS= 0.03410730684 TOTAL ENERGY -25664.31051204 S BASIS,ORBITALS ORB.ENERGY

CR*‘&

IS 1s 25 2s 3s 35 4s 45 5s 55 65 6s 7s 7s 7s

93.330296 58.715783 46.132976 39.390487 31.607942 24.148998 15.286561 13.261189 9.043508 6.727656 4.747538 3.229631 2.218973 1.439765 0.943533

P BASIS,ORBITALS ORB.ENERGY


2P 2P jp 3P 4P 4P 5P i; ii;

58.876603 41.930450 35.914203 24.607972 17.054788 13.732995 9.217240 64:833601 901672 2.170810 3.294128

0 BASIS,ORBITALS ORB.ENERGY CR>



30 30 40 4D 2: 6D 6D 60

37.947793 24.380044 16.517854 11.987861 h%;i: 4: 900000 2.831075 I .617653

POTENTIAL ENERGY -51328.49210519

AN0 EXPECTATION VALUES 1s -3716.779322 -650.9:;232 0.016436 0.068765 0.000361 0.005539 91.439558 21.701317 16754.754945 1901.590554

SVHHETRV SPECIES NUMBER OF BASIS FUNCTIONS= NUMBER OF CLOSED SHELLS = OPEN SHELL OCCUPATION =

KOD4= 0.05714285714 KFF4= -0.03157112247 lDF4= 0.00144300144

KFFC= KOFl=

KINETIC ENERGY 25664.18159316

D 1: 7 0

1; 5 0

: 1 3

z 1

0.01995759572 -0.31428571430

VIRIAL THEOREM -2.00000502

-166.6::096 0.171062 0.033335 8.558038 446.933679

4s -43.505444 0.363994 0.148964 3.884457 122.057032

5s -10.047647 0.756690 0.637743 1.775651 30.261121

-1.6!:350 1.709450 3.255267 0.746037 5.560964

7s -0.164850 5.083297 29.213212 0.240065 0.463014

0.022433 0.608886 -0.617020 -0.701644 -0.018027 0.004494 -0.001562 0.001394 -0.000322 0.000178 -0.000061 0.000031 -0.000013 0.000007 -0.000002

-0.006651 -0.301721 -0.301578 1.250704 0.125258 -1.407397 -0.098316 0.056288 -0.005958 0.003039 -0.000900 0.000412 -0.000168 0.000087 -0.000031

0.001199 0.160795 0.147754 -0.646648 -0.338825 1.326235 -0.414219 -0.863187 -0.045453 0.011519 -0.002874 0.001387 -0.000534 0.000277 -0.000098

0.000454 0.079360 0.071378 -0.316893 -0.212724 0.749328 -0.169866 -0.794121 0.732694 0.550318 0.013001 0.000353 0.000009 0.000036 -0.000017

-0.000297 -0.033181 -0.032685 0.136781 0.091021 -0.321939 0.040852 0.413269 -0.481664 -0.207200 0.639001 0.517141 0.027240 -0.002700 0.000617

0.000052 0.009256 0.008404 -0.037080 -0.026109 0.090300 -0.012302 -0.115384 0.139179 0.059803 -0.233336 -0.093869 0.354004 0.568086 0.248384

AND EXPECTATION VALUES 2P 3P -629.030835 -155.931606 0.058044 0.162407 0.004075 0.030478 21.716669 8.508512 634.486739 149.741498

-38.5:;456 0.363721 0.149770 3.803714 40.894039

5P -8.020774 0.789990 0.698170 1.685887 9.944767

6P -1.028198 1.916899 4.124632 0.662575 1.680364

1654.169567 -0.014256 -0.271642 -0.176070 0.942251 0.046596 -1.193372 -0.094515 0.027515 -0.006756 0.003065 -0.000861

373.761726 0.006808 0.129590 0.094365 -0.487830 -0.072362 0.866150 -0.408692 -0.767829 -0.062002 0.007438 -0.001753

56.430498 0.002616 0.050446 0.037375 -0.192556 -0.037381 0.372275 -0.234425 -0.354046 0.392829 0.633696 0.166850

5D -4.430621 0.881103 0.878911 1.485127 4.923468 51.494503

60 -0.299240 2.735803 8.640845 0.464334 0.548957 4.515922

-0.026168 -0.232357 0.219161 0.413213 -0.468410 -0.580525 -0.149154 -0.008020

-0.007328 -0.070249 0.073028 0.116412 -0.140238 -0.259765 0.161783 0.639654

n.nni741

n.618677

0.923790 0.097746 -0.092650 0.080767 -0.020658 0.009597 -0.005589 0.004682 -0.001030 0.000611 -0.000216 0.000109 -0.000046 0.000024 -0.000009

28076.294172 -0.113778 -0.880432 -0.010132 -0.009327 0.006536 -0.004720 0.001618 -0.001064 0.000379

6373.968425 0.018332 0.544331 0.159324 -1.223214 -0.121820 0.044645 -0.008007 -0.001392 0.004574

-0.000194 0.000058

-0.000195 0.000671

AND EXPECTATION VALUES 3D 4D -136.158692 -29.245714 0.140893 0.360246 0.023113 0.148917 8.444437 3.647687 87.371177 22.913892 1155.373684 275.386027 -0.129960 -0.844658 -0.080968 0.024621 -0.009139 0.006028 -0.002047 0.000446 -l-l. non1 ?A

0.062066 0.511744 -0.381655 -0.754067 -0.044414 0.008650 -0.001684 0.000264 -l-l.OOtXl56

F BASIS,ORBITALS ORB.ENERGY

4**2>

4F 4F 5F 5F 5F

22.181086 12.886380 8.722184 5.189028 2.799334

AND EXPECTATION VALUES 4F 5F -16.393508 -0.699993 0.348142 1.269204 0.141277 1.917266 3.396983 1.025325 13.888023 1.792038 69.819819 6.666856 -0.199770 -0.739511 -0.171718 0.013839 -0.003959

-0.068219 -0.241414 0.137961 0.633389 0.408276