Posted by Guilherme Menegon on May 12, 2008 at 13:35:12:
In Reply to: Re: Fe bare atom ANO-RCC CASPT2 energies posted by Björn Roos on May 09, 2008 at 13:03:00:
: Hi,
: The Fe calculations were made with an earlier version of MOLCAS, which did not have the IPEA shift as standard in CASPT2. If you are using 6.4 or later you will get slightly different CASPT2 energies. You should be able to reproduce the old results with the extra input:
Hi, thanks for the answer.
I am using MOLCAS version 6.4. Changing the IPEA to 0.0 affects the results only slightly, as you mentioned. For some of the contractions I am still off by some 150-120 mili-Hartree.
Regards,
G