Posted by Mauricio Rodríguez M on May 24, 2016 at 10:22:37:
In Reply to: Re: Getting the Slater determinants from the CSF configuration? posted by tarek on November 05, 2015 at 15:48:25:
: : : : 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.
: : Hi,
: : I need that program : Slater determinants for a given CSF
: : Could you send me ?
: : Thanks
I was wondering if you could send me the small program to pass from MOLCAS CSF to Slater determinants. And in that case, do you know if the Slater determinants would be built with Average Orbitals?
Thanks in advance.
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