Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes

Journal of Computational Chemistry

Volumn 33, Issue 6, 2012, Pages 691-694

  Řezáč, Jan ^a   Riley, Kevin E ^a   Hobza, Pavel ^a,b  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b PALACKÝ UNIVERSITY   (Czech Republic)

Author keywords

molecular geometry; noncovalent interactions; post HF methods

Indexed keywords

BASIS SETS; CCSD; DISSOCIATION CURVES; EQUILIBRIUM DISTANCES; GEOMETRY OPTIMIZATION; INTERMOLECULAR DISTANCE; MOLECULAR GEOMETRIES; NON-COVALENT COMPLEXES; NON-COVALENT INTERACTION; POST-HARTREE-FOCK METHODS; POST-HF METHODS; ROOT MEAN SQUARE ERRORS; SPIN COMPONENTS; STATISTICAL EVALUATION;

CHEMISTRY; COMPUTATIONAL CHEMISTRY;

MEAN SQUARE ERROR;

COORDINATION COMPOUND;

ARTICLE; CHEMICAL MODEL; HYDROGEN BOND;

COORDINATION COMPLEXES; HYDROGEN BONDING; MODELS, CHEMICAL;

EID: 84856689372     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22899     Document Type: Article

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