Accurate first principles model potentials for intermolecular interactions

Annual Review of Physical Chemistry

Volumn 64, Issue , 2013, Pages 553-578

  Gordon, Mark S ^a   Smith, Quentin A ^a   Xu, Peng ^a   Slipchenko, Lyudmila V ^b  

^a IOWA STATE UNIVERSITY   (United States)

^b PURDUE UNIVERSITY   (United States)

Author keywords

Charge transfer; Dispersion; Effective fragment potential; EFP; Exchange repulsion; QM EFP

Indexed keywords

CHARGE TRANSFER; DISPERSIONS; NUMERICAL METHODS; PERTURBATION TECHNIQUES;

EFFECTIVE FRAGMENT POTENTIAL METHODS; EFFECTIVE FRAGMENT POTENTIALS; EXCHANGE REPULSION; FIRST-PRINCIPLES MODELING; INTERMOLECULAR INTERACTIONS; MODEL POTENTIAL; MULTI REFERENCE; QUANTUM MECHANIC/EFFECTIVE FRAGMENT POTENTIAL;

QUANTUM THEORY;

WATER;

CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; QUANTUM THEORY; REVIEW;

COMPUTER SIMULATION; MODELS, MOLECULAR; QUANTUM THEORY; SOFTWARE; WATER;

EID: 84875974483     PISSN: 0066426X     EISSN: None     Source Type: Book Series    
DOI: 10.1146/annurev-physchem-040412-110031     Document Type: Article

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