Efficient evaluation of three-center two-electron integrals over Gaussian functions

被引：234

作者：

Ahlrichs, R ^{[1
]}

机构：

[1] Univ Karlsruhe, Inst Phys Chem, Lehrstuhl Theoret Chem, D-76128 Karlsruhe, Germany

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2004年 / 6卷 / 22期

关键词：

D O I：

10.1039/b413539c

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 RI ( resolution of the identity) technique achieves significant increases in efficiency for various molecular electronic structure methods. This results from the approximation of four-center two-electron integrals by corresponding three-center integrals. It is shown that the three-center integrals required can be evaluated with a much simpler algorithm than for the general case. This further increases the advantage of RI procedures.

引用

页码：5119 / 5121

页数：3

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