Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations

Journal of Physical Chemistry A

Volumn 117, Issue 38, 2013, Pages 9282-9292

  Brandenburg, Jan Gerit ^a   Alessio, Maristella ^b,c   Civalleri, Bartolomeo ^b   Peintinger, Michael F ^a   Bredow, Thomas ^a   Grimme, Stefan ^a  

^a UNIVERSITY OF BONN   (Germany)

^b UNIVERSITY OF TURIN   (Italy)

^c HUMBOLDT UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SET SUPERPOSITION ERRORS; COUNTERPOISE CORRECTION; ELECTRON CORRELATION EFFECT; GEOMETRICAL CORRECTION; INTERLAYER INTERACTIONS; MEAN ABSOLUTE DEVIATIONS; PERIODIC DENSITY FUNCTIONAL THEORY CALCULATIONS; POTENTIAL ENERGY CURVES;

DISPERSIONS; HYDROGEN BONDS; MOLECULAR CRYSTALS; SUBLIMATION; VAN DER WAALS FORCES;

DESIGN FOR TESTABILITY;

EID: 84884948006     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp406658y     Document Type: Article

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