CONSTRUCTION OF OPEN-SHELL PERTURBATION-THEORY

被引：18

作者：

DAVIDSON, ER

机构：

[1] Department of Chemistry, Indiana University, Bloomington

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 241卷 / 04期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(95)00675-T

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：

Various forms of multi-reference perturbation theory, including our recently suggested 'invariant' form are compared for some diatomic supermolecules. While the 'invariant' zeroth-order Hamiltonian is not the direct sum of the zeroth-order fragment Hamiltonians, the size consistency errors in the final energies from using it often are no worse than for the other methods for the examples considered here.

引用

收藏

页码：432 / 437

页数：6

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