An overlap fitted chain of spheres exchange method

Journal of Chemical Physics

Volumn 135, Issue 14, 2011, Pages

  Izsák, Róbert ^a,b   Neese, Frank ^a,b  

^a UNIVERSITY OF BONN   (Germany)

^b MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTIC INTEGRATION; CHAIN-OF-SPHERES; EXCHANGE INTEGRALS; FITTING PROCEDURE; GEOMETRY OPTIMIZATION; GRID SIZE; INHERENT ERRORS; MATRIX; NUMBER OF GRIDS; NUMERICAL ERRORS; REACTION ENERGY; SINGLE-POINT CALCULATIONS; SINGLE-POINT ENERGY; THEORETICAL FRAMEWORK;

ERRORS; GEOMETRY; OPTIMIZATION;

NUMERICAL METHODS;

BUTANE;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; QUANTUM THEORY;

ALGORITHMS; BUTANES; ELECTRONS; MODELS, MOLECULAR; QUANTUM THEORY;

EID: 80054990815     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3646921     Document Type: Article

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