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]
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页数：9
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