LINEAR HOMOGENEOUS CONSTRAINED VARIATION PROCEDURE FOR MOLECULAR WAVEFUNCTIONS

被引：23

作者：

WEBER, TA

HANDY, NC

机构：

[1] Department of Chemistry, Johns Hopkins University, Baltimore

来源：

JOURNAL OF CHEMICAL PHYSICS | 1969年 / 50卷 / 05期

关键词：

D O I：

10.1063/1.1671353

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 method is described for the determination of wavefunctions which are subject to linear homogeneous constraints. This variational procedure obtains such wavefunctions directly from the solution of a standard eigenvector-type problem and, unlike previously proposed methods for handling these constraints, does not depend upon any iterative calculation.

引用

页码：2214 / &

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