MOLECULAR POINT-GROUP SYMMETRY IN ELECTRONIC-STRUCTURE CALCULATIONS

被引：0

作者：

HASER, M ^{[1
]}

机构：

[1] MINNESOTA SUPERCOMP INST,MINNEAPOLIS,MN 55415

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 95卷 / 11期

关键词：

D O I：

暂无

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 generalization of Pitzer's equal contribution theorem is put forth. The new theorem specifies which types of matrix elements can be constructed using only symmetry-unique (batches of) integrals. A general and simple algorithm to use molecular point-group symmetry in electronic structure calculations is outlined.

引用

页码：8259 / 8265

页数：7

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