Controlling spin contamination using constrained density functional theory

Journal of Chemical Physics

Volumn 129, Issue 11, 2008, Pages

  Schmidt, J R ^a   Shenvi, Neil ^a   Tully, John C ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; CONTAMINATION; DISCRETE FOURIER TRANSFORMS; MANGANESE; MANGANESE COMPOUNDS; METAL COMPLEXES; METALLIC COMPOUNDS; METALS; PROBABILITY DENSITY FUNCTION; SPIN DYNAMICS; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

ANISOTROPIC HYPERFINE COUPLINGS; FINER GRANULARITY; FUNCTIONALS; PRESENT METHOD; SPIN CONTAMINATION; SPIN POLARIZATIONS; TRANSITION-METAL COMPLEXES;

DENSITY FUNCTIONAL THEORY;

EID: 52349106386     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2978168     Document Type: Article

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