Ab initio calculations of hardness and chemical potential of open shell systems using SCF, MP2 and MP4 methods

Journal of Molecular Structure: THEOCHEM

Volumn 427, Issue 1-3, 1998, Pages 79-85

  Kar, T ^a   Scheiner, S ^a   Sannigrahi, A B ^b  

^a SOUTHERN ILLINOIS UNIVERSITY   (United States)

^b INDIAN INSTITUTE OF TECHNOLOGY   (India)

Author keywords

Adiabatic and vertical values; Comparison between theory and experiment; Hardness sequence of anions; Spin contamination

Indexed keywords

EID: 0012995327     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00172-3     Document Type: Article

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