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

Francisco Adasme francisco.adasme at gmail.com
Mon Sep 11 20:24:59 CEST 2017

Dear Bálint,

Thank you for your reply. I look forward to their response... it'd much


On Thu, Sep 7, 2017 at 4:07 AM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> 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,
>   Bálint
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

Francisco Adasme Carreño
Bioinformatics Engineer, PhD
Center for Bioinformatics and Molecular Simulations, CBSM
Universidad de Talca
Av. Lircay S/N, Talca, Chile
T: (+56) 71 2 201 798
E: francisco.adasme at gmail.com or fadasmec at utalca.cl
URL: http://about.me/franciscoadasme,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20170911/56338c4d/attachment.html>

More information about the DFTB-Plus-User mailing list