CALCULATION OF MULTICENTER ELECTRON REPULSION INTEGRALS IN SLATER-TYPE BASIS-SETS USING THE SIGMA-SEPARATION METHOD

被引：12

作者：

MASLOV, IV ^{[1
]}

HOMEIER, HHH ^{[1
]}

STEINBORN, EO ^{[1
]}

机构：

[1] UNIV REGENSBURG, INST PHYS & THEORET CHEM, D-93040 REGENSBURG, GERMANY

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1995年 / 55卷 / 01期

关键词：

D O I：

10.1002/qua.560550104

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：

The application of the Sigma-separation method to the calculation of multicenter two-electron molecular integrals with Slater-type basis functions is reported. The approach is based on the approximation of a scalar component of the two-center atomic density by a two-center expansion over Slater-type functions. A least-squares fit was used to determine the coefficients of the expansion. The angular multipliers of the atomic density were treated exactly. It is shown that this approach can serve as a sufficiently accurate and fast algorithm for the calculation of multicenter two-electron molecular integrals with Slater-type basis functions. (C) 1995 John Wiley and Sons, Inc.

引用

页码：9 / 22

页数：14

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