INTEGRAL APPROXIMATIONS FOR LCAO-SCF CALCULATIONS

被引：1521

作者：

VAHTRAS, O ^{[1
]}

ALMLOF, J ^{[1
]}

FEYEREISEN, MW ^{[1
]}

机构：

[1] CRAY RES INC,EAGAN,MN 55121

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 213卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(93)89151-7

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：

Three-center approximations to the four-center integrals occurring in ab initio LCAO calculations are investigated. It is shown that significant gains in computer time can be obtained without sacrificing accuracy, if a suitable expansion basis is chosen.

引用

页码：514 / 518

页数：5

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