Posted by Coen de Graaf on October 14, 2008 at 10:35:27:
In Reply to: Once again about the weight of reference WF in CASPT2 posted by Evgeniy on October 08, 2008 at 17:11:09:
All the tests you have performed seem to indicate that there are no intruder states in your calculations and hence there is no need to perform CASPT2 calculations with a level shift. A weight of 0.57 is rather normal. You may try to find some papers from the early days of CASPT2 where these reference weights were more often reported then nowadays.
Coen