MOLECULAR INTEGRALS OVER SLATER ORBITALS

被引：29

作者：

BARNETT, MP ^{[1
]}

机构：

[1] JOHN VONNEUMANN NATL SUPERCOMP CTR,PRINCETON,NJ 08543

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 166卷 / 01期

关键词：

D O I：

10.1016/0009-2614(90)87051-R

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 have improved the outlook for ζ-function computations of molecular integrals over Slater orbitals by a new technique to deal with slow convergence at equal internuclear distances. It is explained by application to a prototype. In one example, ten-figure accuracy results from 60 terms of a power series in the new formulation, where 1010 terms containing complicated functions would have previously been needed. © 1990.

引用

页码：65 / 70

页数：6

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