[DFTB-Plus-User] Quadrupole moment

[Bhatt, Mahesh]

Hi all,

I am curious to know whether we can calculate the projected density of states of a single molecule or a single layer in organic solids (large clusters) using DFTB+. If yes, please suggest me the modification in the input file used to calculate PDOS in DFTB+. I mean if we can indicate the number of carbon atom of one of C60 molecule containing large cluster of eighteen C60 molecules in input file so that we can calculate PDOS for that single C60 molecule in that cluster, please let me know.

Thanking you all.

Sincere Regards
Mahesh Bhatt
University of Warwick
UK
________________________________
From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] on behalf of ali sadeghi [ali.sadeqi at gmail.com]
Sent: Monday, February 04, 2013 4:30 PM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] Quadrupole moment

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<mailto: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<mailto: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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