Posted by Roland Lindh on November 05, 2008 at 11:53:49:
In Reply to: normal modes of casscf frequency analysis is in which coordinate system? posted by wang huan on November 05, 2008 at 07:57:03:
Hi,
the coefficients for the displacements are those of the symmetry adapted displacements! Hence, the values should be divided by the square root of the atoms degeneracy to get the displacement of an individual center. This is also done automatically when MOLCAS produce the Molden frequency file.
Take care,
-roland