Generation of symmetry-adapted functions for molecular calculations

C-752 Computer Physics Communications 24 (1981) 135-140 North-Holland Publishing Company

135

GENERATION OF SYMMETRY-ADAPTED FUNCTIONS FOR MOLECULAR CALCULATIONS Lubomfr SKALA

Charles University, Faculty of Mathematics and Physics, Ke Karlovu 3, 12116 Prague 2, Czechoslovakia Received 7 June 1981

PROGRAM SUMMARY

Title of program: SYMMET

No. o f cards in combined program and test deck: 1254

Catalogue number: AAPD

Keywords: electronic structure, molecule, symmetryadapted function, point group, irreducible representation

Computer: ICL 4-7 2; Installation: University Regional Computing Centre, Prague

Nature of physical problem

Computer on which it is operable: IBM 360/370 (FORTRAN H compiler)

The group theory is used for the classification of energy states of molecules and the transformation of the eigenvalue problem to a quasidiagonal form.

Operating system: MULTI JOB

Method o f solution

Programming language used: FORTRAN (IBM version)

Symmetry-adapted linear combinations of the basis functions and other information are obtained by means of the symmetrizing operator.

High speed storage required: 2208 words Restrictions on the complexity of the problem No. o f bits in a word: 32

All the most important point groups are included. There is no restriction on the number of the basis functions.

Overlay structure: none Typical running time No. of magnetic tapes required: none Other peripherals used: line printer

The running time is usually negligible in comparison with other steps of the electronic structure calculation. The test run took 30 s on an ICL 4-72.