Effect of spin contamination in UHF wavefunctions on charge density-based local quantities

Journal of Molecular Structure: THEOCHEM

Volumn 362, Issue 1, 1996, Pages 69-75

  Nandi, P K ^a   Kar, T ^a,b   Sannigrahi, A B ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY   (India)

^b SOUTHERN ILLINOIS UNIVERSITY   (United States)

Author keywords

Atomic charge; Free valency; Spin contamination; Spin population; SUHF wavefunction

Indexed keywords

EID: 0010825113     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(95)04382-9     Document Type: Article

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