MONOMER GEOMETRY RELAXATION AND THE BASIS SET SUPERPOSITION ERROR

被引：114

作者：

MAYER, I

SURJAN, PR

机构：

[1] EOTVOS LORAND UNIV, THEORET CHEM LAB, H-1518 BUDAPEST 112, HUNGARY

[2] TECH UNIV BUDAPEST, INST PHYS, QUANTUM THEORY GRP, H-1521 BUDAPEST, HUNGARY

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 191卷 / 05期

基金：

匈牙利科学研究基金会;

关键词：

D O I：

10.1016/0009-2614(92)85415-7

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：

Possible generalizations of the Boys-Bernardi counterpoise correction scheme to the case of relaxed monomer geometries is discussed. It is emphasized that the monomer relaxation energy should be calculated in the basis of free monomers, because it becomes ambiguous in the supermolecule basis.

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收藏

页码：497 / 499

页数：3

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