Analytic gradients for the combined sr-DFT/lr-MP2 method: Application to weakly bound systems

Molecular Physics

Volumn 108, Issue 24, 2010, Pages 3373-3382

  Chabbal, Sylvain ^a   Stoll, Hermann ^b   Werner, Hans Joachim ^b   Leininger, Thierry ^a  

^a UNIVERSITÉ DE TOULOUSE   (France)

^b UNIVERSITY OF STUTTGART   (Germany)

Author keywords

analytical gradients; DFT MP2; non bonded complexes; short range long range separation

Indexed keywords

AB INITIO; ANALYTICAL GRADIENTS; BASIS SETS; DENSITY FUNCTIONALS; DFT/MP2; NON-BONDED COMPLEXES; SHORT-RANGE/LONG-RANGE SEPARATION;

QUANTUM CHEMISTRY;

EID: 78649580118     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.510807     Document Type: Article

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