[DFTB-Plus-User] Quadrupole moment

[Jacek Jakowski]

also, you could  dump your charges to *cube  file using waveplot, and  then
analyze the  cube file in a similar fashion  as  Balint mentioned.
But this is more work.

Jacek


On Mon, Feb 4, 2013 at 11:05 AM, Bálint Aradi <
balint.aradi at bccms.uni-bremen.de> wrote:

> Hi,
>
> > Could we calculate quadrupole moment like dipole moment in detailed.out
> file using DFTB+? If yes, please let me know which input parameter I will
> have to set in input file.
>
> Currently is not implemented. If you need that, you could do it via
> script by summing up the point charges on the atoms as reported in
> detailed.out.
>
>   Best regards,
>
>   Bálint
>
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>
>
>
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