Open-Shell Formulation of the Fragment Molecular Orbital Method

被引：43

作者：

Pruitt, Spencer R. ^{[1
]}

Fedorov, Dmitri G. ^{[2
]}

Kitaura, Kazuo ^{[2
,3
]}

Gordon, Mark S. ^{[1
]}

机构：

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

[2] Natl Inst Adv Ind Sci & Technol, RICS, Tsuchiura, Ibaraki 3058568, Japan

[3] Kyoto Univ, Grad Sch Pharmaceut Sci, Sakyo Ku, Kyoto 6068501, Japan

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2010年 / 6卷 / 01期

关键词：

DISTRIBUTED DATA INTERFACE; GAUSSIAN-BASIS SETS; PERTURBATION-THEORY; QUANTUM-CHEMISTRY; METHOD FMO; WATER; SYSTEMS; POLYMERIZATION; HYDROGEN; PROTEIN;

D O I：

10.1021/ct900442b

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：

Performing accurate calculations on large molecular systems is desirable for closed- and open-shell systems. In this work, the fragment molecular orbital method is extended to open-shell systems and implemented in the GAMESS (General Atomic and Molecular Electronic Structure System) program package. The accuracy of the method is tested, and the ability to reproduce reaction enthalpies is demonstrated. These tests also demonstrate its utility in providing an efficient means to model large open-shell systems.

引用

页码：1 / 5

页数：5

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