CALCULATION OF 2-CENTER EXCHANGE INTEGRALS WITH STOS USING MOBIUS TRANSFORMATIONS

被引：12

作者：

LOPEZ, R

RAMIREZ, G

机构：

[1] Departamento de Química Física, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, Madrid

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1994年 / 49卷 / 01期

关键词：

D O I：

10.1002/qua.560490103

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 Mobius transformations recently proposed for integrating functions with a sharp peak close to a single boundary of integration (H. H. H. Homeier and E. O. Steinborn, J. Comput. Phys. 87, 61, 1990) are used to extend Ruedenberg's algorithm for two-center exchange integrals to cases with very diffuse STOs. (C) 1994 John Wiley & Sons, Inc.

引用

页码：11 / 19

页数：9

共 15 条

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