Multiplets of free d- and f-metal ions: A systematic DFT study

Journal of Molecular Structure: THEOCHEM

Volumn 762, Issue 1-3, 2006, Pages 93-107

  Borel, Alain ^a   Daul, Claude A ^b  

^a EPFL   (Switzerland)

^b UNIVERSITY OF FRIBOURG   (Switzerland)

Author keywords

Density functional theory; Electrostatic repulsion; Kohn ; Racah parameters; Self interaction correction; Sham equation; Slater condon parameters

Indexed keywords

EID: 33646772836     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.09.023     Document Type: Article

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