Re: Root flipping in PCM /SA-CASSCF calculation

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Posted by Steven Vancoillie on January 09, 2015 at 10:54:23:

In Reply to: Root flipping in PCM /SA-CASSCF calculation posted by Stefano Crespi on December 10, 2014 at 17:41:57:

: 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?

rasscf will try to follow roots in the CI, but in doesn't really work. There is a more reliable option to follow a certain root, i.e. CISElect (see documentation). In order for this to also work with PCM, you can additionally use the undocumented keyword CIRF, which takes a number that is the relative CISelect root you wish to follow.

You can email/post a working input and we can try to help you further.


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if B is 1s22s22p1, what is Li?



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