On the link atom distance in the ONIOM scheme. An harmonic approximation analysis

被引：18

作者：

Derat, E

Bouquant, J

Humbel, S

机构：

[1] CNRS, UMR 6516, F-13397 Marseille 20, France

[2] Univ Aix Marseille 3, Fac Sci St Jerome, F-13397 Marseille 20, France

[3] Univ Reims, F-51687 Reims 2, France

[4] CNRS, UMR 6519, F-51687 Reims 2, France

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 632卷

关键词：

ONIOM scheme; QM/MM method; link atom;

D O I：

10.1016/S0166-1280(03)00288-4

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 link atom distance of the ONIOM scheme is studied and analyzed with a harmonic approximation. It is shown that, when an appropriate low level is used, the ONIOM absolute energy does not depend on the choice of this distance, except for clearly 'unreasonable' distances. A strategy to analyze the low level is proposed on the basis of this harmonic approximation. Geometry optimizations are found even less sensitive to the choice of this link atom distance. (C) 2003 Elsevier B.V. All rights reserved.

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收藏

页码：61 / 69

页数：9

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