The importance of three-body terms in the fragment molecular orbital method

Journal of Chemical Physics

Volumn 120, Issue 15, 2004, Pages 6832-6840

  Fedorov, Dmitri G ^a   Kitaura, Kazuo ^a  

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

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTATION THEORY; COMPUTER SIMULATION; ELECTRONS; ERROR ANALYSIS; QUANTUM THEORY;

DIPOLE MOMENTS; MOLECULAR ORBITAL METHOD; RESTRICTED HARTREE FOCK (RHF) METHOD; THREE BODY CALCULATION;

MOLECULAR DYNAMICS;

ARTICLE; CHEMICAL STRUCTURE; CONFORMATION; HYDROGEN BOND; METHODOLOGY; PHYSICAL CHEMISTRY; QUANTUM THEORY; STATISTICAL MODEL; THEORETICAL MODEL;

CHEMISTRY, PHYSICAL; HYDROGEN BONDING; MODELS, STATISTICAL; MODELS, THEORETICAL; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 2342622178     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1687334     Document Type: Article

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