Posted by Roland Lindh on January 25, 2010 at 00:18:37:
In Reply to: different cartesian d-orbital factors posted by Wenli Zou on January 05, 2010 at 08:14:51:
Dear Wenli,
MOLCAS is using Cartesians and MOLPRO not. These two orbitals are both doubly occupied and the pair of them span the same space. Hence, there results is invariant to any orbital rotation. If you check you can rotate the MOLCAS orbitals coefficients into those of MOLPRO.
_r