Partial energy gradient based on the fragment molecular orbital method: Application to geometry optimization

Chemical Physics Letters

Volumn 500, Issue 1-3, 2010, Pages 149-154

  Ishikawa, Takeshi ^a,b   Yamamoto, Norifumi ^a,b   Kuwata, Kazuo ^a,b  

^a GIFU UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BIOMOLECULAR SYSTEM; COMPUTATIONAL EFFORT; ENERGY GRADIENTS; FRAGMENT MOLECULAR ORBITAL METHODS; GEOMETRY OPTIMIZATION; MODEL SYSTEM;

MOLECULAR MODELING; MOLECULAR ORBITALS; OPTIMIZATION;

COMPUTATIONAL GEOMETRY;

EID: 78649933706     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.09.071     Document Type: Article

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