[DFTB-Plus-User] About point charges

[Bálint Aradi]

Dear Markus,

Just to extend on Bens comment a little bit.

> That would be nice! (This is neede if one wants to use  DFTB as a part
> of QM/MM, I was thinking
> in ASE package https://wiki.fysik.dtu.dk/ase/)

Your wish has been already considered. :-) Actually in DFTB+ 1.2 it is
printed out to detailed.out. Search for 'Forces on external charges'.

  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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