TITLE

Validity of additivity approximations used in GAUSSIAN-2 theory

AUTHOR(S)
Curtiss, Larry A.; Carpenter, John E.; Raghavachari, Krishnan; Pople, John A.
PUB. DATE
June 1992
SOURCE
Journal of Chemical Physics;6/15/1992, Vol. 96 Issue 12, p9030
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Three additivity approximations used in GAUSSIAN-2 (G2) theory to compute effective QCISD(T)/6-311+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.
ACCESSION #
7641041

 

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