Performance of modern density functional theory for the prediction of hyperfine structure: Meta-GGA and double hybrid functionals

Molecular Physics

Volumn 105, Issue 15-16, 2007, Pages 2049-2071

  Kossmann, Simone ^a   Kirchner, Barbara ^b   Neese, Frank ^a  

^a UNIVERSITY OF BONN   (Germany)

^b UNIVERSITY OF LEIPZIG   (Germany)

Author keywords

Density functional theory; Double hybrid; EPR; Hyperfine couplings; Meta GGA

Indexed keywords

COMPUTATIONAL METHODS; DENSITY FUNCTIONAL THEORY; PERTURBATION TECHNIQUES; TRANSITION METAL COMPOUNDS;

DOUBLE HYBRIDS; HYPERFINE COUPLINGS; PERTURBATIVE CORRECTION;

MOLECULAR STRUCTURE;

EID: 41149152942     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970701604655     Document Type: Article

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