TURBOMOLE Users Forum
TURBOMOLE Modules => Ricc2 => Topic started by: evgeniy on January 14, 2013, 04:02:26 PM
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Dear Users and Developers of TM,
I am interested in calculation of excitated states for an open-shell molecule
using ricc2. The orbitals are obtained with ROHF. I am interested in doublets,
and I wonder if one should specify multiplicity (in this case 2) in the input
section $excitations. For instance:
irrep=au multiplicity=2 nexc=4 npre=6
Thanks!
Best regards,
Evgeniy