MANY-BODY PERTURBATION-THEORY WITH A RESTRICTED OPEN-SHELL HARTREE-FOCK REFERENCE

被引：233

作者：

LAUDERDALE, WJ ^{[1
]}

STANTON, JF ^{[1
]}

GAUSS, J ^{[1
]}

WATTS, JD ^{[1
]}

BARTLETT, RJ ^{[1
]}

机构：

[1] UNIV FLORIDA, QUANTUM THEORY PROJECT, GAINESVILLE, FL 32611 USA

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 187卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(91)90478-R

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 new, efficient ROHF based MBPT method is presented. The method, which is non-iterative, invariant to transformations among occupied or virtual orbitals, and generalizable to any order, is illustrated by application to the UHF spin contaminated CN radical and the H + OCH2 transition state.

引用

页码：21 / 28

页数：8

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