Convergence of the coupled-cluster singles, doubles and triples method

CHEMICAL PHYSICS LETTERS

Volume 148, number 2,3

8 July 1988

G.W. Trucks, J. Noga and R.J. Bartlett, Convergence of the coupled-cluster singles, doubles and triples method, Chem. Phys. Letters 145 (1988) 548. With the help of G. Scuseria and H.F. Schaefer III, we have found an improper factor of 2 in non-linear HN T: contributions to T, amplitudes only for the fill CCSDT results. This caused minor changes in table 3. As these small basis results may be used as reference calculations, we report the corrected results with the final digits changed from the reported values shown in parentheses. The small differences obviously do not affect any conclusions.

HB(DZ)

HzB,

HKNDZ)

HzO(DZP)

-0.073911(O) -0.0739109(099)

-0.088 456(48) -0.0884558(479)

-0.147594(2) -0.1475938(16)

-0.222918(2) -0.2229178(59)

***

A. Declemy and C. Rulliere, Picosecond solvation dynamics: the role of the solvent microscopic relaxation time in highly polar aprotic solvents, Chem. Phys. Letters 146 (1988) 1. In table 1 on page 4, the APp(t=O) value for PC at -50°C of 100 cm-’ is incorrect and should be replaced by 700 cm-‘. Line 11, right-hand column, on page 5 should read: “As for MPQB, a good correlation ... is observed as shown in fig. 4”. ***

ADDENDUM

Y. Ohshima, Y. Matsumoto, M. Takami and K. Kuchitsu, The structure and tunneling motion of acetylene dimer studied by free-jet infrared absorption spectroscopy in the 14 pm region, Chem. Phys. Letters 147 ( 1988) 1. After the above article was accepted for publication we learned that similar results have been obtained by Fraser et al. and Pichard et al. We are grateful to Professor J.S. Muenter, Dr. J.T. Hougen and Dr. G.T. Fraser for communicating their results prior to publication. ***

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