[molpro-user] nbo

[Ricardo Mata]

Dear Molpro mailing list,

Regarding the problem posted by Raphael Berger, the jobs work in the
latest Molpro version (2009.1).

I would like to note that the functionalities of the NBO routines in
Molpro are rather limited, when comparing to the NBO program developed
by Weinhold and coworkers. There is less information on the
hybridization, the 3-center NBOs can not be generated, NBO and NLMO
transformations are disabled when one uses the density as input...

However, the NPA analysis works for any given input, as long as there
is an orbital or density record available (one needs to use the
density directive as explained in the manual).

If there is a manifest interest in some extra functionality, this may
be added in later releases.

Kind regards,
Ricardo Mata

2009/11/7 Berger Raphael <berger at chem.helsinki.fi>:
> Dear Molpro Users,
>
> when I try to run an NBO analysis for an Te compound, with MOLPRO_2008_1 i
> always get after
> correct:
>  Population analysis by basis function type
>  Unique atom        s        p        d        f        g    Total Charge
>   1  TE      9.65089 19.51102 20.02910  0.03083  0.00000 49.22184  + 2.77816
>   2  F       3.96293  5.76693  0.00737  0.00007  0.00000  9.73730  - 0.73730
>   3  F       3.96293  5.76693  0.00737  0.00007  0.00000  9.73730  - 0.73730
>   4  F       3.94629  5.69559  0.00979  0.00011  0.00000  9.65178  - 0.65178
>   5  F       3.94629  5.69559  0.00979  0.00011  0.00000  9.65178  - 0.65178
>
>  ? Error
>  ? Unnable to find core orbitals
>  ? The problem occurs in nbo_core
>
>
> Although I use all electron basis sets. The complete input is in the
> attachment.
>
> Best regards
> Raphael Berger
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