[molpro-user] NBO and wf problems

[Ricardo Mata]

Dear Ulises,

The NPA analysis is still not available with symmetry. It is, however,
in the "to do" list.

Best wishes,
Ricardo

On Tue, Sep 8, 2009 at 9:10 PM, Ulises Miranda<ulimirandone at gmail.com> wrote:
> Hello, dear MOLPRO users.
> I'm trying to do NBO analysis for a specific electronic state of a
> transition metal dimer; I specified the wf as indicated in the manual for a
> MCSCF calculation. I switched off the symmetry and I got an error about the
> occupied orbitals so I deleted the "occ" and "closed" cards from the input
> and I got another error:
>
> 'state symmetry not possible:4'
>
> Given that NBO analysis does not work with symmetry, is it possible to do
> NBO analysis for specific electronic molecular states?
>
> Thank you in advence.
>
> Ulises Miranda
>
>
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