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.

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页码：1 / 5

页数：5

相关论文

共 36 条

[1] Scalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interface [J].

Aikens, CM ;

Fletcher, GD ;

Schmidt, MW ;

Gordon, MS .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (01)

[2]

[Anonymous], 2006, ATMOS CHEM PHYS

[3]

Astruc D., 1995, Electron Transfer and Radical Processes in Transition-Metal Chemistry

[4] Time-dependent density functional theory based upon the fragment molecular orbital method [J].

Chiba, Mahito ;

Fedorov, Dmitri G. ;

Kitaura, Kazuo .

JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (10)

[5] Excited state geometry optimizations by time-dependent density functional theory based on the fragment molecular orbital method [J].

Chiba, Mahito ;

Fedorov, Dmitri G. ;

Nagata, Takeshi ;

Kitaura, Kazuo .

CHEMICAL PHYSICS LETTERS, 2009, 474 (1-3) :227-232

[6] Living free-radical polymerization by reversible addition-fragmentation chain transfer: The RAFT process [J].

Chiefari, J ;

Chong, YK ;

Ercole, F ;

Krstina, J ;

Jeffery, J ;

Le, TPT ;

Mayadunne, RTA ;

Meijs, GF ;

Moad, CL ;

Moad, G ;

Rizzardo, E ;

Thang, SH .

MACROMOLECULES, 1998, 31 (16) :5559-5562

[7] Quantum chemical mapping of initialization processes in RAFT polymerization [J].

Coote, Michelle L. ;

Izgorodina, Ekaterina I. ;

Krenske, Elizabeth H. ;

Busch, Markus ;

Barner-Kowollik, Christopher .

MACROMOLECULAR RAPID COMMUNICATIONS, 2006, 27 (13) :1015-1022

[8] A study of water clusters using the effective fragment potential and Monte Carlo simulated annealing [J].

Day, PN ;

Pachter, R ;

Gordon, MS ;

Merrill, GN .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (05) :2063-2073

[9] Estimation of N-H•••O=C Intramolecular Hydrogen Bond Energy in Polypeptides [J].

Deshmukh, Milind M. ;

Gadre, Shridhar R. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (27) :7927-7932

[10] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

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