[DFTB-Plus-User] About point charges

Markus Kaukonen markus.kaukonen at iki.fi
Mon Sep 5 09:32:12 CEST 2016


Excellent!
You guys are incredible, working to the negative direction of time.
Terveisin, Markus

On 5 September 2016 at 09:24, Bálint Aradi <aradi at uni-bremen.de> wrote:

> 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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