Author Topic: Multiplicity in excited state ricc2 calculations in the case of open-shell  (Read 3515 times)


  • Sr. Member
  • ****
  • Posts: 110
  • Karma: +0/-0
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


Best regards,