A NEW DISTRIBUTED MULTIPOLE PROCEDURE FOR LINEAR-MOLECULES

被引：9

作者：

WHEATLEY, RJ

机构：

[1] Department of Chemistry, University of Durham, Durham, DH1 3LE, South Road

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 208卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(93)89055-M

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 point multipole can be represented using multipoles at different positions by dividing it into a number of fractions and moving one to each new position. It is shown that there exists a choice for these fractions which is optimal and unique within certain constraints. Distributed multipoles for any linear molecule can readily be obtained in this way. Results for HF show that convergence of the electrostatic energy is faster than using the conventional DMA procedure, with less dependence of the multipoles on basis set.

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页码：159 / 166

页数：8

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