Importance of the hybrid orbital operator derivative term for the energy gradient in the fragment molecular orbital method

Chemical Physics Letters

Volumn 492, Issue 4-6, 2010, Pages 302-308

  Nagata, Takeshi ^a   Fedorov, Dmitri G ^a   Kitaura, Kazuo ^a,b  

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

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHIGNOLIN; ENERGY GRADIENTS; FRAGMENT MOLECULAR ORBITAL METHODS; GEOMETRY OPTIMIZATION; GRADIENT ERRORS; HYBRID ORBITALS; ORDER OF MAGNITUDE; WATER MOLECULE;

MOLECULAR DYNAMICS; MOLECULAR MODELING;

MOLECULAR ORBITALS;

EID: 77954243466     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.04.043     Document Type: Article

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