Gaussian-3 theory: a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation

被引：60

作者：

Curtiss, LA

Redfern, PC

Raghavachari, K

Pople, JA

机构：

[1] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA

[2] Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA

[3] Bell Labs, Lucent Technol, Murray Hill, NJ 07974 USA

[4] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 313卷 / 3-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(99)01082-9

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：

A variation of Gaussian-3 (G3) theory is presented in which third-order perturbation theory is used in place of fourth-order perturbation theory to decrease the computational requirements. This method, referred to as G3(MP3) theory, is assessed on 299 energies from the G2/97 test set. The average absolute deviation from experiment of G3(MP3) theory for the 299 energies is 1.22 kcal/mol. The importance of core-related correlation in various G3 methods is also discussed. (C) 1999 XXX. Published by Elsevier Science B.V. All rights reserved.

引用

页码：600 / 607

页数：8

共 24 条

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