Posted by Jesús González-Vázquez on March 08, 2013 at 16:41:01:
In Reply to: Re: Getting the Slater determinants from the CSF configuration? posted by Steven on March 04, 2013 at 07:21:49:
Thank you very much for your answer... checking in the CASPT2 module I was not able to take out the Slater Determinants.
I have been checked with Lithium atom:
&SEWARD &END
Basis Input
Li.cc-pVTZ....
Li 0. 0. 0.
End of Basis
End of Input
&SCF
charge=-1
End of Input
&RASSCF &END
lumorb
inactive
0
nactel
3 0 0
ras2
5
ciroot
1 1 1
spin
2
prwf
0.
End of Input
>> EXPORT MOLCAS_PRINT=3
&CASPT2
PRWF
0.
NOTRANSFORM
OUTPUT
LONG
End of Input
but there is no Slater Determinants on it. in the section of RASSCF, one can see that the number of CSFs is 40 and the number of Slater Determinants is 50 (I think there are more):
Number of configuration state fnc. 40
Number of determinants 50
However, every list of coefficients is going to 40 instead 50...
Yours,
Jesus
: : 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.