Analytic derivatives for perturbatively corrected "double hybrid" density functionals: Theory, implementation, and applications

Journal of Chemical Physics

Volumn 126, Issue 12, 2007, Pages

  Neese, Frank ^a   Schwabe, Tobias ^b   Grimme, Stefan ^b  

^a UNIVERSITY OF BONN   (Germany)

^b UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL EFFICIENCY; MATHEMATICAL MODELS; PERTURBATION TECHNIQUES; POTENTIAL ENERGY;

EMPIRICAL PARAMETERS; FRACTIONAL CORRELATION ENERGY; MOLECULAR GEOMETRIES; SCREENING MODEL;

DENSITY FUNCTIONAL THEORY;

EID: 34047188623     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2712433     Document Type: Article

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