Fully Integrated Effective Fragment Molecular Orbital Method

被引：50

作者：

Pruitt, Spencer R. ^{[1
]}

Steinmann, Casper ^{[2
]}

Jensen, Jan H. ^{[2
]}

Gordon, Mark S. ^{[1
]}

机构：

[1] Iowa State Univ, Dept Chem, Ames, IA 50011 USA

[2] Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2013年 / 9卷 / 05期

基金：

美国国家科学基金会;

关键词：

INTERMOLECULAR PAULI REPULSION; POTENTIAL METHOD; WATER CLUSTERS; APPROXIMATE FORMULA; CHARGE PENETRATION; DAMPING FUNCTIONS; ENERGY; SOLVATION; MODEL; CHEMISTRY;

D O I：

10.1021/ct4001119

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：

In this work, the effective fragment potential (EFP) method is fully integrated (FI) into the fragment molecular orbital (FMO) method to produce an effective fragment molecular orbital (EFMO) method that is able to account for all of the fundamental types of both bonded and intermolecular interactions, including many-body effects, in an accurate and efficient manner. The accuracy of the method is tested and compared to both the standard FMO method as well as to fully ab initio methods. It is shown that the FIEFMO method provides significant reductions in error while at the same time reducing the computational cost associated with standard FMO calculations by up to 96%.

引用

页码：2235 / 2249

页数：15

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