Keyword Complete active space SCF | Collection of Czechoslovak Chemical Communications

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Complete active space SCF

Olaf Hübner and Joachim Sauer*
Electronic States of Fe₂S^-/0/+
2003, Vol. 68, Issue 2, pp. 405–422 [Abstract]
Stanislav Záliš*, Antonín Vlček, Jr. and Chantal Daniel
The Character of Low-Lying Excited States of Mixed-Ligand Metal Carbonyls. TD-DFT and CASSCF/CASPT2 Study of [W(CO)₄L] (L = ethylenediamine, N,N'-dialkyl-1,4-diazabutadiene) and [W(CO)₅L] (L = pyridine, 4-cyanopyridine)
2003, Vol. 68, Issue 1, pp. 89–104 [Abstract]