Accurate treatment of nonbonded interactions within systematic molecular fragmentation

被引：69

作者：

Addicoat, Matthew A. ^{[1
]}

Collins, Michael A. ^{[1
]}

机构：

[1] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 10期

基金：

澳大利亚研究理事会;

关键词：

DISTRIBUTED MULTIPOLE ANALYSIS; QUANTUM-MECHANICAL CALCULATION; GROUND-STATE ENERGIES; FRACTIONATION; VAN;

D O I：

10.1063/1.3222639

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 accuracy of the systematic fragment approach to the estimation of molecular electronic energies is enhanced by a significantly improved treatment of nonbonded interactions between molecular fragments. Distributed electrostatic interactions, pairwise dispersion interactions, and many-body induction are evaluated from ab initio calculations of small molecular fragments. The accuracy of the complete approach is reported for a large sample of typical neutral organic molecules. (C) 2009 American Institute of Physics. [doi:10.1063/1.3222639]

引用

页数：9

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