Quantifying the performance of conventional DFT methods on a class of difficult problems: The interaction (hyper)polarizability of two water molecules as a test case

International Journal of Quantum Chemistry

Volumn 112, Issue 9, 2012, Pages 2231-2241

  Maroulis, George ^a  

^a UNIVERSITY OF PATRAS   (Greece)

Author keywords

comparison to ab initio methods; DFT methods; interaction electric properties

Indexed keywords

AB INITIO; AB INITIO METHOD; DENSITY FUNCTIONAL THEORY METHODS; DFT METHOD; POLARIZABILITIES; PREDICTIVE CAPABILITIES; SECOND HYPERPOLARIZABILITIES; TEST CASE; WATER DIMERS; WATER MOLECULE;

DIMERS; ELECTRIC PROPERTIES; MOLECULES; QUANTUM CHEMISTRY;

POLARIZATION;

EID: 84858437984     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23186     Document Type: Article

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