[DFTB-Plus-User] Quadrupole moment

ali sadeghi ali.sadeqi at gmail.com
Mon Feb 4 17:30:28 CET 2013


Hi,

I'd like to remark two additional points:

i) The values from two solutions (i.e. simply using point net charges on
atoms and using electronic density as in the cube file) are not necessarily
in good agreement. Surely, the method based on electronic density should in
principle be more reliable.

ii) In either case, the quadratic moments is coordinate independent *ONLY*
if dipole moment (and the total net charge) vanishes. Otherwise, by
definition the quadrapole moments vary with your choice of coordinate
origin, hence not so well defined.

Best regards,
Ali.




On Mon, Feb 4, 2013 at 5:19 PM, Jacek Jakowski <jjakowski at gmail.com> wrote:

> 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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>
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