CASSCF calculations for excited states of large molecules: Choosing when to use the RASSCF, ONIOM and MMVB approximations

AIP Conference Proceedings

Volumn 963, Issue 2, 2007, Pages 583-585

  Bearpark, Michael J ^a   Ogliaro, Francois ^b   Vreven, Thom ^c   Boggio Pasqua, Martial ^a   Frisch, Michael J ^c   Larkin, Susan M ^a   Robb, Michael A ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b NANCY UNIVERSITÉ   (France)

^c GAUSSIAN INC   (United States)

Author keywords

CASSCF; Excited states; MMVB; ONIOM; QM MM; RASSCF

Indexed keywords

EID: 71449086164     PISSN: 0094243X     EISSN: 15517616     Source Type: Conference Proceeding    
DOI: 10.1063/1.2836147     Document Type: Conference Paper

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