Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations

Journal of Computational Chemistry

Volumn 29, Issue 2, 2008, Pages 185-189

  Schultz, Nathan E ^a   Zhao, Yan ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

Density functional theory; Relativistic effects; Transition metals

Indexed keywords

3D TRANSITION METHOD CATIONS; HYBRID FUNCTIONALS; SCALAR RELATIVISTIC EFFECTS;

DENSITY FUNCTIONAL THEORY; EXCITATION ENERGY; THREE DIMENSIONAL; TRANSITION METALS;

METAL IONS;

EID: 37649013349     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20717     Document Type: Article

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