The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications

被引：124
|
作者：
Fedorov, Dmitri G. [1 ]
机构：
[1] Natl Inst Adv Ind Sci & Technol, Res Ctr Computat Design Adv Funct Mat CD FMat, Tsukuba, Ibaraki, Japan
来源：
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE | 2017年 / 7卷 / 06期
关键词：
DENSITY-FUNCTIONAL THEORY; POLARIZABLE CONTINUUM MODEL; PLESSET PERTURBATION-THEORY; PROTEIN-LIGAND COMPLEXES; DIVIDE-AND-CONQUER; QUANTUM-MECHANICAL CALCULATIONS; ENERGY DECOMPOSITION ANALYSIS; HARTREE-FOCK CALCULATIONS; OPEN-SHELL SYSTEMS; DYNAMICS FMO-MD;
D O I：
10.1002/wcms.1322
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The physical picture of the fragment molecular orbital (FMO) method is described on the basis of a many-body expansion with terms describing the polarization of isolated fragments, charge transfer (CT), and exchange-repulsion (EX) between them. Aspects of fragmentation are discussed in detail and FMO development in GAMESS-US is summarized. Recent progress in method development and applications is reviewed, with a focus on studies of protein-ligand binding, excited states, and spectra of large molecular systems. (c) 2017 Wiley Periodicals, Inc.
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页数：17
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