A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

Journal of Chemical Physics

Volumn 136, Issue 15, 2012, Pages

  Kruse, Holger ^a   Grimme, Stefan ^b  

^a UNIVERSITY OF MÜNSTER   (Germany)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SET SUPERPOSITION ERRORS; BASIS SETS; CONFORMATIONAL ENERGIES; COUNTERPOISE CORRECTION; DATA POINTS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DISPERSION CORRECTION; ELECTRONIC WAVE FUNCTIONS; FORTRAN PROGRAMS; GEOMETRICAL CORRECTION; HARTREE-FOCK; LARGE SYSTEM; MEAN ABSOLUTE DEVIATIONS; MODEL CHEMISTRY; MOLECULAR GEOMETRIES; MOLECULAR SYSTEMS; NON-COVALENT INTERACTION; PRODUCTION WORK; PROTEIN-LIGAND COMPLEXES; QUANTITATIVE CORRECTIONS; ROTATIONAL ENERGY; SEMI-EMPIRICAL; TEST SETS; TRIPEPTIDE;

AMINO ACIDS; BENCHMARKING; COMPLEXATION; DENSITY FUNCTIONAL THEORY; MOLECULAR PHYSICS;

MOLECULAR STRUCTURE;

EID: 84860116357     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3700154     Document Type: Article

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