Gaussian-3X (G3X) theory using coupled cluster and Brueckner energies

被引：38

作者：

Curtiss, LA

Redfern, PC

Raghavachari, K

Pople, JA

机构：

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

[2] Indiana Univ, Dept Chem, Bloomington, IN 47405 USA

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

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 359卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(02)00742-X

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：

Variations of Gaussian-3X (G3X) theory are presented having the quadratic configuration interaction (QCISD(T)) energy calculation replaced by either a coupled cluster (CCSD(T)) or Brueckner (BD(T)) energy. This modification is reported for several G3X methods including G3X, G3X(MP3), G3X(MP2), G3SX, and G3SX(MP3). In most cases the replacement of the QCISD(T) energy by one of these alternative energies results in a slight improvement in the accuracy of these methods as assessed on the G3/99 test set of molecules. These new G3X methods are useful alternatives to the G3X methods based on quadratic configuration interaction. (C) 2002 Published by Elsevier Science B.V.

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页码：390 / 396

页数：7

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