[DFTB-Plus-User] Halogen bonding correction on DFTB+

Bálint Aradi aradi at uni-bremen.de
Thu Sep 7 09:07:34 CEST 2017

Dear Francisco,

> I'm interested in optimizing some halogen-bonded dimers using DFTB3
> as parameterized in [J. Chem. Theory Comput., 2015, 11 (1), pp
> 332–342 <http://pubs.acs.org/doi/abs/10.1021/ct5009137>]. In the
> article, the authors stated that the X correction was implemented in
> a modified version of DFTB+, but there is no such version available
> in the webpage nor a mention about it in the manual. So I'm wondering
> where I can find the X-corrected code or if there is an undocumented
> option to enable it in the current code.

You are right, that correction is not contained within the open source
version of the code. It is apparently a special version of the code with
the old license, which the authors of the paper customised to their needs.

I've now contacted them and asked, whether they could make their
halogen-bond correction public by adding it to the official (open
source) version of the DFTB+.

  Best regards,


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

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