Assessment of the OLYP and O3LYP density functionals for first-row transition metals

Journal of Computational Chemistry

Volumn 24, Issue 10, 2003, Pages 1184-1191

  Baker, Jon ^a   Pulay, Peter ^a  

^a UNIVERSITY OF ARKANSAS   (United States)

Author keywords

BLYP B3LYP functionals; Density functional theory; OLYP O3LYP functionals; Transition metals

Indexed keywords

CHEMICAL BONDS; DISSOCIATION; EXCITONS; HYDRIDES; IONIZATION OF SOLIDS; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION;

BARRIER HEIGHTS; EXCITATION ENERGY; FIRST ROW TRANSITION METALS; LEE-YANG- PARRS NONLOCAL CORRELATION FUNCTIONAL; OPTIMIZED EXCHANGE FUNCTIONAL;

TRANSITION METALS;

EID: 0038825250     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10280     Document Type: Article

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