On the choice of active space orbitals in MCSCF calculations

Journal of Molecular Structure: THEOCHEM

Volumn 434, Issue 1-3, 1998, Pages 239-245

  Rogers, David M ^a   Wells, Claire ^a   Joseph, Melanie ^a   Boddington, Vanessa J ^a   McDouall, Joseph J W ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Choice of active space; MCSCF; Orbital interactions

Indexed keywords

EID: 0010833091     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00123-7     Document Type: Article

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