The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations

被引：58

作者：

Goddard, William A., III ^{[1
]}

Dunning, Thom. H., Jr. ^{[1
]}

Hunt, William J. ^{[1
]}

机构：

[1] CALTECH, Arthur Amos Noyes Lab Chem Phys, Pasadena, CA 91109 USA

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 4卷 / 05期

关键词：

D O I：

10.1016/0009-2614(69)80170-3

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：

We show that past treatments of the off-diagonal Lagrange multipliers or coupling operators in the Selfconsistent field equations for open-shell systems and in the multi-configuration SCF equations are incomplete. in addition, we obtain the complete variational equations and show how these may be combined into one Simple eigenvalue problem which is solved for all. orbitals.

引用

页码：231 / 234

页数：4

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