Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method

Chemical Physics Letters

Volumn 477, Issue 1-3, 2009, Pages 169-175

  Fedorov, Dmitri G ^a   Avramov, Pavel V ^b,c   Jensen, Jan H ^d   Kitaura, Kazuo ^a,e  

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

^b KIRENSKY INSTITUTE OF PHYSICS   (Russian Federation)

^c SIBERIAN FEDERAL UNIVERSITY   (Russian Federation)

^d UNIVERSITY OF COPENHAGEN   (Denmark)

^e KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY GRADIENTS; FRAGMENT MOLECULAR ORBITAL METHODS; FUTURE APPLICATIONS; GEOMETRY OPTIMIZATION; NUMERICAL CRITERIA; SILICON NANOWIRES;

MOLECULAR MODELING;

MOLECULAR ORBITALS;

EID: 67650763997     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.06.072     Document Type: Article

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