A combined effective fragment potential-fragment molecular orbital method. I. the energy expression and initial applications

Journal of Chemical Physics

Volumn 131, Issue 2, 2009, Pages

  Nagata, Takeshi ^a,b   Fedorov, Dmitri G ^a   Kitaura, Kazuo ^a,c   Gordon, Mark S ^b  

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

^b IOWA STATE UNIVERSITY   (United States)

^c KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; BASIS SETS; CONVENTIONAL QUANTUM MECHANICS; EFFECTIVE FRAGMENT POTENTIAL METHODS; EFFECTIVE FRAGMENT POTENTIALS; ENERGY DIFFERENCES; ENERGY EXPRESSION; FRAGMENT MOLECULAR ORBITAL METHODS; INTERMOLECULAR INTERACTIONS; MODEL POTENTIAL; MOLECULAR SYSTEMS; MP2 LEVELS; SOLVENT EFFECTS; TEST CASE; TOTAL ENERGY; WATER CLUSTER;

AMINES; ELECTRONIC STRUCTURE; MOLECULAR MODELING; MOLECULAR ORBITALS; QUANTUM THEORY;

WATER TREATMENT;

GLYCINE; PEPTIDE; SOLVENT; WATER;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; THERMODYNAMICS;

ALGORITHMS; COMPUTER SIMULATION; GLYCINE; MODELS, MOLECULAR; PEPTIDES; QUANTUM THEORY; SOLVENTS; THERMODYNAMICS; WATER;

EID: 67650733858     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3156313     Document Type: Article

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