Direct minimisation of the energy functional in some open-shell LCAO calculations on atoms

被引：23

作者：

Kafu, R. ^{[1
]}

Sutcliffe, B. T. ^{[1
]}

机构：

[1] Univ York, Dept Chem, York YO1 5DD, N Yorkshire, England

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 7卷 / 01期

关键词：

D O I：

10.1016/0009-2614(70)80271-8

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：

In this paper we investigate the solunon of the open-shell problem, in the LCAO approximation. for some first row atoms, by methods involving direct minimisation of the energy functional. We believe these methods to be applicable to the general multi-configuration SCF problem.

引用

页码：149 / 152

页数：4

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