Evaluation of two-electron integrals including the factors r12k exp(-γr122) over Cartesian Gaussian functions

被引：12

作者：

Weber, V ^{[1
]}

Daul, C

机构：

[1] Los Alamos Natl Lab, Theoret Div T12, Los Alamos, NM 87545 USA

[2] Univ Fribourg, Dept Chem, CH-1700 Fribourg, Switzerland

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2004年 / 158卷 / 01期

关键词：

two-electron integrals; damped-R-12; integrals; HGP recurrence relations;

D O I：

10.1016/S0010-4655(03)00497-1

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We present a practical scheme for the evaluation of nonstandard two-electron integrals including the factors r(12)(k) exp(-gammar(12)(2)) which have been appeared recently, where k greater than or equal to -1 is an integer. The method used throughout this paper is based on the highly efficient Head-Gordon and Pople (HGP) approach of evaluation of electron repulsion integrals (ERI). Thus only straightforward modifications of existing codes that employ HGP or HGP-PRISM scheme are necessary to implement our approach. (C) 2003 Elsevier B.V All rights reserved.

引用

页码：1 / 11

页数：11

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