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

共 21 条

[1] A FORMULATION OF MULTIPLE-REFERENCE CI WITH TERMS LINEAR IN THE INTERELECTRONIC DISTANCES [J].

GDANITZ, RJ .

CHEMICAL PHYSICS LETTERS, 1993, 210 (1-3) :253-260

[2] NEW VARIATIONS IN 2-ELECTRON INTEGRAL EVALUATION IN THE CONTEXT OF DIRECT SCF PROCEDURES [J].

HAMILTON, TP ;

SCHAEFER, HF .

CHEMICAL PHYSICS, 1991, 150 (02) :163-171

[3] A METHOD FOR 2-ELECTRON GAUSSIAN INTEGRAL AND INTEGRAL DERIVATIVE EVALUATION USING RECURRENCE RELATIONS [J].

HEADGORDON, M ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (09) :5777-5786

[4]

Helgaker T., 2002, Molecular Electronic-Structure Theory

[5]

Hylleraas E. G., 1964, Advances in Quantum Chemistry, V1, P1, DOI [10.1016/S0065-3276(08)60373-1, DOI 10.1016/S0065-3276(08)60373-1]

[6] GENERAL FORMULA EVALUATION OF THE ELECTRON-REPULSION INTEGRAL (ERI) AND ITS DERIVATIVES OVER GAUSSIAN-TYPE ORBITALS .2. ERI EVALUATION IMPROVED [J].

ISHIDA, K .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (03) :2176-2181

[7] A new ab initio based six-dimensional semi-empirical pair interaction potential for HF [J].

Klopper, W ;

Quack, M ;

Suhm, MA .

CHEMICAL PHYSICS LETTERS, 1996, 261 (1-2) :35-44

[8] Towards the accurate computation of properties of transition metal compounds: The binding energy of ferrocene [J].

Klopper, W ;

Luthi, HP .

CHEMICAL PHYSICS LETTERS, 1996, 262 (05) :546-552

[9] COMPUTATION OF SOME NEW 2-ELECTRON GAUSSIAN INTEGRALS [J].

KLOPPER, W ;

ROHSE, R .

THEORETICA CHIMICA ACTA, 1992, 83 (5-6) :441-453

[10] Explicitly correlated second-order Moller-Plesset methods with auxiliary basis sets [J].

Klopper, W ;

Samson, CCM .

JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (15) :6397-6410

← 1 2 3 →