[molpro-user] NBO problem

[Ricardo Mata]

Dear Attila,

It seems as there had already been an error preceding the NLMO step.
Could you send me the input and output of your job?

Best wishes,
Ricardo

On Thu, Oct 8, 2009 at 9:20 AM, Attila Bende <attlbende at gmail.com> wrote:
> Dear Molpro Users!
>
> I would appreciate if somebody could help me explaining why I got the
> following error when I perform NBO calculations using CASSCF
> wavefunction:
> ___________________________________
>  GLOBAL ERROR fehler on processor   0
>
>  Largest deviation in NLMO Density Matrix:   0.71288E-01
>
>  Number of rotations :   28383
>
>  Number of single rotations :   28143
>  ? Error
>  ? NLMO Diagonalization failed - corrupted Density
>  ? The problem occurs in nlmo_transform
> _______________________________________
>
> How, I can solve it?
> Can be used the NBO module for excited states, considering the CASSCF method?
>
> With grateful thanks
> Attila
>
> --
> Dr. Bende Attila (PhD)
> Senior Researcher III
>
> ***********************************************************************
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>         http://www.researcherid.com/rid/A-6539-2008
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