Posted by Geetha Gopakumar on August 28, 2009 at 04:27:11:
Hi
Can anyone please help me to understand the meaning of semi-electron correlations for ANO-RCC basis in MOLCAS?
We are planning to do a CASPT2 calculations with Yetterbium (Yb-70 electrons) and the manual tells that
except 5s and 5p all other orbitals below that should be frozen in the perturbative calculations.
What will be the effect of addition of 4f orbital in the core for PT2 calculations while using ANO-RCC basis?
Thank you in advance..
Geetha