Posted by tarek on November 05, 2015 at 15:48:25:
In Reply to: Re: Getting the Slater determinants from the CSF configuration? posted by murat on March 06, 2014 at 01:21:32:
: : : 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.
: I need that program : Slater determinants for a given CSF
: Could you send me ?
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