Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules

Journal of Chemical Physics

Volumn 128, Issue 11, 2008, Pages

  Valero, Rosendo ^a   Costa, Ramon ^b   De P R Moreira, Ib́rio ^b   Truhlar, Donald G ^a   Illas, Francesc ^b  

^a University of Minnesota   (United States)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CORRELATION METHODS; ELECTRONIC STRUCTURE; ELECTRONS; MAGNETIC COUPLINGS;

GRADIENT APPROXIMATION; OPEN SHELL SYSTEMS;

MOLECULAR DYNAMICS;

EID: 41149105506     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2838987     Document Type: Article

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