VALIDITY OF ADDITIVITY APPROXIMATIONS USED IN GAUSSIAN-2 THEORY

被引：253

作者：

CURTISS, LA

CARPENTER, JE

RAGHAVACHARI, K

POPLE, JA

机构：

[1] AT&T BELL LABS,MURRAY HILL,NJ 07974

[2] CARNEGIE MELLON UNIV,DEPT CHEM,PITTSBURGH,PA 15213

[3] CRAY RES INC,EAGAN,MN 55121

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 12期

关键词：

D O I：

10.1063/1.462261

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Three additivity approximations used in GAUSSIAN-2 (G2) theory to compute effective QCISD (T)/6-31 1 + G(3df,2p) energies for molecular systems are investigated by carrying out full QCISD(T)/6-311 + G(3df,2p) calculations on the set of 125 systems used for validation [J. Chem. Phys. 94, 7221 (1991 )]. The results indicate that the approximations work very well. The average absolute deviation of the full results from experiment is 1. 17 kcal/mol which is close to that of G2 theory (1.21 kcal/mol). The average absolute deviation with G2 theory is only 0.30 kcal/mol. However, the cpu cost increases by a factor of 2-3.

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页码：9030 / 9034

页数：5

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