RI-MP2 gradient calculation of large molecules using the fragment molecular orbital method

Journal of Physical Chemistry Letters

Volumn 3, Issue 3, 2012, Pages 375-379

  Ishikawa, Takeshi ^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

COMPUTATIONAL ADVANTAGES; COMPUTATIONAL EFFORT; CORRELATION EFFECT; FRAGMENT MOLECULAR ORBITAL METHODS; GRADIENT CALCULATIONS; HARTREE-FOCK; HUMAN IMMUNODEFICIENCY VIRUS TYPE-1; IDENTITY APPROXIMATION; ILLUSTRATIVE EXAMPLES; PERTURBATION THEORY; PRION PROTEIN; SECOND ORDERS;

MOLECULAR ORBITALS; VIRUSES;

ORBITAL CALCULATIONS;

EID: 84856610786     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz201697x     Document Type: Article

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