Methods for rapid evaluation of electron repulsion integrals in large-scale LCGO calculations

被引：5

作者：

Almlof, JE

机构：

[1] Institute of Theoretical Physics, University of Stockholm, Stockholm

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 1997年 / 97卷 / 1-4期

关键词：

Calculation Time; Rapid Evaluation; Transformation Procedure; Integral Calculation; Molecular Symmetry;

D O I：

10.1007/s002140050233

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 proposed for efficient use of molecular symmetry in the evaluation of two-electron integrals. This provides a means of avoiding the recalculation of symmetry-redundant integrals, and of symmetry-blocking matrices and supermatrices without the usual time-consuming transformation procedures. Various methods for speeding up the calculation of integrals are also discussed. Integral calculation times are given for some representative molecules.

引用

页码：10 / 13

页数：4