Consistent structures and interactions by density functional theory with small atomic orbital basis sets

Journal of Chemical Physics

Volumn 143, Issue 5, 2015, Pages

  Grimme, Stefan ^a   Brandenburg, Jan Gerit ^a   Bannwarth, Christoph ^a   Hansen, Andreas ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHEMICAL BONDS; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; CRYSTAL ATOMIC STRUCTURE; DESIGN FOR TESTABILITY; ELECTRONIC STRUCTURE; MOLECULAR CRYSTALS; MOLECULES; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY; TRANSITION METALS;

BASIS SET SUPERPOSITION ERRORS; EQUILIBRIUM STRUCTURES; GENERALIZED GRADIENT APPROXIMATIONS; NON-COVALENT BONDINGS; NON-COVALENT INTERACTION; PERIODIC CALCULATIONS; SECOND ORDER PERTURBATION THEORY; THERMOCHEMICAL PROPERTIES;

DENSITY FUNCTIONAL THEORY;

EID: 84938793950     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4927476     Document Type: Article

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