[molpro-user] MRCI csf or det

David Lauvergnat David.Lauvergnat at u-psud.fr
Mon Mar 9 16:43:05 GMT 2015

Dear Molpro users,

For some applications, I need to get the CI coefficients of a MRCI calculation.

- For CASSCF calculation (default calculation), the CIVECTOR are printed as Salter determinants (I’m guessing). That’s perfect.

- For MRCI calculation, the CIVECTOR are printed with a different notation ( / and \ instead of a and b for unpaired electron). I’m wondering if this notation represent a CSF or a slater determinant.
If this notation stands for CSF's, do you know a way to print the CIVECTOR for Slater determinants ?

Thanks in advance

Best reagards

David Lauvergnat

  David Lauvergnat     tel +33 1 69 15 44 44
                                       fax +33 1 69 15 44 47

Laboratoire de Chimie Physique
Bâtiment 349
UMR 8000 Universite Paris-Sud-11
91405 Orsay Cedex

http://pagesperso.lcp.u-psud.fr/lauvergnat/ <http://pagesperso.lcp.u-psud.fr/lauvergnat/>
email David.Lauvergnat at u-psud.fr <mailto:David.Lauvergnat at u-psud.fr>

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