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Validity of additivity approximations used in GAUSSIAN-2 theory

Curtiss, Larry A. ; Carpenter, John E. ; Raghavachari, Krishnan ; [et al.]

AIP Publishing ; 1992

In: The Journal of Chemical Physics Vol. 96, No. 12 ( 1992-06-15), p. 9030-9034

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In: The Journal of Chemical Physics, AIP Publishing, Vol. 96, No. 12 ( 1992-06-15), p. 9030-9034

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.

Type of Medium: Online Resource

ISSN: 0021-9606 , 1089-7690

URL: Article

DOI: 10.1063/1.462261

Language: English

Publisher: AIP Publishing

Publication Date: 1992

detail.hit.zdb_id: 3113-6

detail.hit.zdb_id: 1473050-9

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