Root flipping in PCM /SA-CASSCF calculation

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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

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if B is 1s22s22p1, what is Li?



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