[DFTB-Plus-User] About point charges

Bálint Aradi aradi at uni-bremen.de
Mon Sep 5 08:24:53 CEST 2016

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,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 836 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20160905/63fc70db/attachment.sig>

More information about the DFTB-Plus-User mailing list