Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory

被引：36

作者：

Imamura, Yutaka ^{[1
]}

Kiryu, Hiroyoshi ^{[1
]}

Nakai, Hiromi ^{[1
]}

机构：

[1] Waseda Univ, Sch Adv Sci & Engn, Dept Chem & Biochem, Tokyo 1698555, Japan

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2008年 / 29卷 / 05期

关键词：

nuclear-electron correlation; Colle-Salvetti-type correction; cusp condition; nuclear orbital plus molecular orbital theory;

D O I：

10.1002/jcc.20840

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A Colle-Salvetti (CS)-type electron-nucleus correction in the nuclear orbital plus molecular orbital theory is proposed. The CS-type correction is designed to satisfy the cusp condition for the electron-nucleus interaction. Since the CS-type correction is expressed in terms of the electron and nucleus densities, its evaluation is computationally feasible. Numerical assessment confirms that the CS-type correction performs well for the small G2 set. (c) 2007 Wiley Periodicals, Inc.

引用

页码：735 / 740

页数：6

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