Comparison of overlap-based models for approximating the exchange-repulsion energy

Journal of Chemical Physics

Volumn 124, Issue 24, 2006, Pages

  Söderhjelm, Pär ^a   Karlström, Gunnar ^a   Ryde, Ulf ^a  

^a LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; DIMERS; FUNCTION EVALUATION; MOLECULAR STRUCTURE; PARAMETER ESTIMATION;

EFFECTIVE FRAGMENT POTENTIAL (EFP); MOLECULAR DIMERS; REPULSION ENERGY;

ION EXCHANGE;

HELIUM; TOLUENE; WATER;

ARTICLE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFORMATION; DIMERIZATION; ELECTRICITY; ELECTRON; ENERGY TRANSFER; METHODOLOGY; PHYSICAL CHEMISTRY; REPRODUCIBILITY; STATISTICAL MODEL; THEORETICAL MODEL;

CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; DIMERIZATION; ELECTRONS; ELECTROSTATICS; ENERGY TRANSFER; HELIUM; MODELS, STATISTICAL; MODELS, THEORETICAL; MOLECULAR CONFORMATION; REPRODUCIBILITY OF RESULTS; SOFTWARE; TOLUENE; WATER;

EID: 33745699625     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2206182     Document Type: Article

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36. See EPAPS Document No. E-JCPSA6-124-302622 which is a ZIP archive containing coordinates for all dimer geometries (in XYZ text format, one file for each geometry) and the corresponding exchange-repulsion energies. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).