Posted by Tanya on April 28, 2011 at 15:20:37:
I am trying to get the correct CAS (12/12) for a big dichromium complex and the first orbital that enters my CAS is one of the Cr 3p orbitals! which has an energy of -2 eV and clearly should be very inactive. The other 11 orbitals are fine (3d and 4s). This 3p orbital cannot be replaced by other orbital by using the ALTER command.
I wonder if this is a bug... it happens using molcas 7.4 and 7.7.
Thanks in advance for your help!
Tanya