Posted by Steven on March 04, 2013 at 07:21:49:
In Reply to: Getting the Slater determinants from the CSF configuration? posted by Jes�s Gonz�lez-V�zquez on February 21, 2013 at 18:53:25:
: I am working with the RASSCF program and I need to get the amplitude of the wavefunction for every Slater determinant. However, I see that MOLCAS only provides the amplitude of the CSFs.
: Is it possible to get these amplitudes?
: Alternatively, Is there a way to print the combination of Slater Determinants of these CSFs?
I don't think this is implemented in RASSCF. Alternatively, in the CASPT2 module, they are printed there from print level 3 and above. I also have a small program that prints out the Slater determinants for a given CSF, contact me if you want to use it.