An efficient method to evaluate intermolecular interaction energies in large systems using overlapping multicenter ONIOM and the fragment molecular orbital method

Journal of Physical Chemistry Letters

Volumn 3, Issue 18, 2012, Pages 2604-2610

  Asada, Naoya ^a   Fedorov, Dmitri G ^b   Kitaura, Kazuo ^a,b   Nakanishi, Isao ^c   Merz, Kenneth M ^d  

^a KYOTO UNIVERSITY   (Japan)

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

^c KINKI UNIVERSITY   (Japan)

^d UNIVERSITY OF FLORIDA   (United States)

Author keywords

General Theory; Molecular Structure; Quantum Chemistry

Indexed keywords

CCSD; COMPLETE BASIS SET LIMIT; FRAGMENT MOLECULAR ORBITAL METHODS; GENERAL THEORY; INTERMOLECULAR INTERACTION ENERGIES; LARGE SYSTEM; PROTEIN-LIGAND INTERACTIONS; THREE-LAYER;

MOLECULAR STRUCTURE; ORBITAL CALCULATIONS; QUANTUM CHEMISTRY;

DIMERS;

EID: 84866624195     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz3010688     Document Type: Article

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