[DFTB-Plus-User] Question regarding the DftD3-BJ

[Bálint Aradi]

Dear Mateusz,

Appendix F in the manual list the relevant DFTD3 settings to be used 
with the 3ob set. Those are the same as the one you quoted, and can be 
used also without the halogen bond correction.

   Best regards,

   Bálint

> 
> I am studying an adsorption of aromatic molecules on a graphene sheet
>  utilizing the MD module in DFTB+. I decided to use the 3ob SK 
> parameters. The files come with additional parameters, one of them
> being a set of parameters for DftD3-BJ. Those are, however, described
> as "empirical halogen bond correction" — does it mean they can be
> used in a system with halogens only? I went through the paper, and I
> understood that they had been used to determine the values for the
> additional halogen correction, but does it imply they cannot be used
> in a system without halogens? If yes, where can I possibly look for
> the parameters which could fit my system? In that matter also, can
> you use different parameters than the ones provided for the SK
> files?
> 
> Thank you in advance.
> 
> Kind regards,
> 
> Mateusz.
> 
> 
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> 
-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/