Re: Dyson orbitals with MOLCAS

Posted by Per Åke Malmqvist on February 14, 2002 at 09:35:27:

In Reply to: Dyson orbitals with MOLCAS posted by Benoit BRAIDA on February 14, 2002 at 09:21:56:

Dear Benoit (and any other interested),
Dyson orbitals can be easily calculated using the RASSI package, as soon as I have
put in some little more programming. It is all there. The lower level CI routines
can compute matrix elements of arbitrary products of creation/annihilation operators,
for RASSCF wave functions, also when bra and ket use different orbital sets.

The difficult question is of course: when? Now that I know there is an interest, I will
move it up on the priority list.

Best regards, Per Åke

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Comments:
: : Dear Benoit (and any other interested), : Dyson orbitals can be easily calculated using the RASSI package, as soon as I have : put in some little more programming. It is all there. The lower level CI routines : can compute matrix elements of arbitrary products of creation/annihilation operators, : for RASSCF wave functions, also when bra and ket use different orbital sets. : The difficult question is of course: when? Now that I know there is an interest, I will : move it up on the priority list. : Best regards, Per Åke