New parallel algorithm for MP2 energy gradient calculations

Journal of Computational Chemistry

Volumn 28, Issue 12, 2007, Pages 2034-2042

  Ishimura, Kazuya ^a   Pulay, Peter ^b   Nagase, Shigeru ^a  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^b UNIVERSITY OF ARKANSAS   (United States)

Author keywords

Large molecule; MP2 energy gradient; Parallel algorithm

Indexed keywords

LARGE MOLECULES; MP2 ENERGY GRADIENT;

COMPUTATIONAL METHODS; ELECTRIC POWER MEASUREMENT; ELECTRONS; QUANTUM CHEMISTRY;

PARALLEL ALGORITHMS;

EID: 34547370522     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20731     Document Type: Article

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