[DFTB-Plus-User] Halogen bond correction in DFTB+ 18.1

[Bálint Aradi]

Dear Francisco,

> Since then, I was told that it was going to be added in the upcoming
> release. Now that version 18.1 was released, I cannot find any
> information about it either in the official documentation nor in the
> official git repository. What happened?, and there is any real
> chance that it will be added in the future?

Indeed, that was the plan. However, I did not get any code from the
group which published the halogen bond correction, so it could not be
included into 18.1. As soon, as there is a pull request on github with a
proper and clean implementation of the halogen bond correction, I'd be
more than happy to merge it. (Actually, anybody can make a pull request,
so if you would like to try yourself in contributing to DFTB+, we were
happy to guide you.)

Now, I contacted them again, let's see, what comes out. In the mean
time, I'd recommend you also to contact them directly. Ask them about
their implementation, probably you get some code from them, so that you
can reproduce their results.

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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