Posted by Stefano Crespi on December 10, 2014 at 17:41:57:
Dear MOLCAS developers,
I'm currently working on a rigid scan of a bond with SA-CASSCF (10 states, no symmetry) in gas and solvent, using PCM model for the last.
When I try to do the solvent single point using coordinates that are far from equilibrium, the scf gives an error due to the root flipping: is it possible to avoid this from happening?
Thank you in advance,
Stefano Crespi