AN EFFICIENT PROCEDURE FOR CALCULATIONS OF INTERACTION ENERGY IN LARGE MOLECULAR-SYSTEMS

被引：0

作者：

ROSZAK, S

机构：

[1] Institute of Organic and Physical Chemistry, Technical University of Wroław, 50-370 Wrocław

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 201卷 / 1-4期

关键词：

D O I：

10.1016/0009-2614(93)85029-N

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 recently proposed ab initio method for calculations on molecular systems with the approximation of the inactive part of a molecule by a frozen molecular fragment is applied to the case of ethanol-water interactions. The results from the Hartree-Fock and second-order Moller-Plesset methods are presented. The reproduction of interaction energies and atomic charges is excellent in regard to results from extended basis set calculations. Different choices of fragments to be frozen have been examined.

引用

页码：33 / 36

页数：4

共 24 条

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[2]

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