A BSSE-FREE SCF ALGORITHM FOR INTERMOLECULAR INTERACTIONS

被引：48

作者：

MAYER, I ^{[1
]}

VIBOK, A ^{[1
]}

机构：

[1] LAJOS KOSSUTH UNIV,INST THEORET PHYS,H-4010 DEBRECEN,HUNGARY

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1991年 / 40卷 / 01期

关键词：

SET SUPERPOSITION ERROR; PERTURBATION-THEORY;

D O I：

10.1002/qua.560400112

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：

A very simple modification of the usual (approximately N4) SCF procedure is proposed, permitting the exclusion of basis set superposition errors (BSSE) in problems of intermolecular interactions. No a posteriori corrections are required. The results of this "CHA/F method" are numerically close to those of the Boys-Bernardi correction scheme but are free from the "overcompensation" characteristic of the latter at smaller distances.

引用

页码：139 / 148

页数：10

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