Derivatives of the approximated electrostatic potentials in the fragment molecular orbital method

Chemical Physics Letters

Volumn 475, Issue 1-3, 2009, Pages 124-131

  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; ELECTROSTATIC POTENTIALS; FRAGMENT MOLECULAR ORBITAL METHODS; GEOMETRY OPTIMIZATION; GRADIENT CALCULATIONS; LARGE SYSTEM; LINEAR SCALING; ORDER OF MAGNITUDE; POINT CHARGE; POLYALANINE; SODIUM CATIONS; WATER CLUSTER;

DERIVATIVES; ELECTROSTATICS; HYDRATES; MOLECULAR DYNAMICS; MOLECULAR MODELING; MOLECULAR ORBITALS;

DYNAMICS;

EID: 66349090423     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.05.004     Document Type: Article

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