Posted by Jose Luis Pascual on December 02, 2009 at 11:13:18:
I'm trying to make a geometry optimization at the CASPT2 level using the AFRE keyword to freeze some orbitals and not to correlate these electrons.
In the numerical_gradient part, it seems (from the output) that this AFRE is not being used.
Can I used AFRE in CASPT2 geometry optimizations??
Thanks a lot