Posted by Patrick Kölle on February 17, 2012 at 11:46:33:
In Reply to: PCM with CASSCF/CASPT2 posted by Ignacio Fdez. Galván on June 09, 2011 at 11:01:40:
I'm trying to do similar calculations and get also "wrong" reference energies.
Is the origin of this discrepancy already known?
And when not, how is your RF-input/PCM-Model-Input?
Best regards,
Patrick Kölle