Posted by Coen de Graaf on May 19, 2011 at 14:03:14:
In Reply to: Re: Using of AFRE keyword posted by jose luis pascual on May 13, 2011 at 19:11:08:
Yes indeed. Maybe the AFRE variant of CASPT2 is not the best option for potential energy surfaces. Have you ever tried the LOVCASPT2 or FNOCASPT2 options? These may be better alternatives, although I've never tried it for potential energy scans. I know they reproduce rather precise the vertical energies of the complete CASPT2. However, for adiabatic energy differences, the comparison is not so good.
All the best,
Coen