Re: Getting the Slater determinants from the CSF configuration?


[ Molcas user's WWWBoard ]

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.




Follow Ups:



Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:


[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]