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

[pokoram at mpip-mainz.mpg.de]

Dear DFTB+ users,

 

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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