Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory

Journal of Computational Chemistry

Volumn 28, Issue 9, 2007, Pages 1476-1484

  Fedorov, Dmitri G ^a   Ishimura, Kazuya ^b   Ishida, Toyokazu ^a   Kitaura, Kazuo ^a   Pulay, Peter ^c   Nagase, Shigeru ^b  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^c UNIVERSITY OF ARKANSAS   (United States)

Author keywords

Fragment molecular orbital; GAMESS; GDDI; M ller Plesset; Parallel; Polypeptide; Protein

Indexed keywords

ENERGY EXPANSION; FRAGMENT MOLECULAR ORBITAL METHOD (FMO); GAMESS; OPTIMUM THRESHOLD VALUE;

APPROXIMATION THEORY; CORRELATION METHODS; ERROR ANALYSIS; MOLECULAR ORBITALS;

PERTURBATION TECHNIQUES;

EID: 34249808523     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20645     Document Type: Article

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