PERTURBATION-THEORY FOR OPEN-SHELL SYSTEMS

被引：134

作者：

MURRAY, C

DAVIDSON, ER

机构：

[1] Department of Chemistry, Indiana University, Bloomington

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 187卷 / 05期

关键词：

D O I：

10.1016/0009-2614(91)80281-2

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：

Two new forms of perturbation theory are presented that are applicable to open shell systems. They are based entirely on the restricted open shell Hartree-Fock formalism and can be used on any states which are the lowest energy of a given symmetry at that geometry. The methods are compared with other approaches and some test cases are presented.

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收藏

页码：451 / 454

页数：4

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