Can unrestricted density-functional theory describe open shell singletbiradicals?

International Journal of Molecular Sciences

Volumn 3, Issue 4, 2002, Pages 360-394

  Gräfenstein, Jürgen ^a   Kraka, Elfi ^a   Filatov, Michael ^a   Cremer, Dieter ^a  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

Biradicals; Non dynamic electron correlation; Spin contamination; Unrestricted Density Functional Theory (UDFT)

Indexed keywords

CARBENE;

ARTICLE; CHEMICAL BOND; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; MOLECULAR HYBRIDIZATION; MOLECULAR MECHANICS; POLARIZATION;

EID: 0038591127     PISSN: 14220067     EISSN: None     Source Type: Journal    
DOI: 10.3390/i3040360     Document Type: Article

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