[DFTB-Plus-User] About point charges
aradi at uni-bremen.de
Mon Sep 5 08:24:53 CEST 2016
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'.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
-------------- next part --------------
A non-text attachment was scrubbed...
Size: 836 bytes
Desc: OpenPGP digital signature
More information about the DFTB-Plus-User