[molpro-user] NBO with CC density

Ricardo Mata rmata at cii.fc.ul.pt
Sun Feb 7 19:31:54 GMT 2010

Dear Jose,

This has already been discussed several times in the mailing list. You
can do NBO analysis as long as you can build a density matrix for the
given method.

See, for example:


Best wishes,

On Fri, Feb 5, 2010 at 3:34 PM, Jose A. Gamez <joseantonio.gamez at uam.es> wrote:
> Hi, all,
> I know that in other packages (like Gaussian) it is possible to perform an NBO
> analysis using the MP2 or CC density instead of the HF one. Can this be done
> in MOLPRO as well? I've been trying but the NBO routine always uses the HF
> density.
> Thanks for your help.
> Cheers,
> Jose
> --
> Jose A. Gamez
> Departamento de Química, C-13
> Universidad Autonoma de Madrid
> Cantoblanco, 28049-Madrid. Spain
> Phone: +34-91-497-3854
> FAX: +34-91-497-5238
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