Author Topic: Multiplicity in excited state ricc2 calculations in the case of open-shell  (Read 3408 times)

evgeniy

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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