[DFTB-Plus-User] Generating SK files based on published parameter values

Bálint Aradi aradi at uni-bremen.de
Thu Dec 29 19:25:08 CET 2016

On 12/28/2016 08:55 PM, Sharma SRK Chaitanya Yamijala wrote:
> Dear DFTB+ members,
> Would it be possible to explain how one can generate the SK files based
> on the parameters given in a paper? For example, what should I do if I
> want to generate tiorg-0-1 from the information given in the J. Chem.
> Theory Comput. 2010, 6, 266–278  paper or other SK files based on other
> published parameters?

You need to calculate the corresponding electronic integrals
(Hamiltonian and overlap) and additionally fit the repulsive on the
given test set. The first step is mechanical, and I hope that 2017 we
can finally release the tools which would enable you to do that. The 2nd
step is practically impossible, as the article do not contain enough
information to make sure, you exactly get the same repulsive. There are
again efforts to provide a more satisfactory solution using
semi-automated fitting frameworks, but that won't help to regenerate the
old sets exactly. (Just use them, as they are :-)).

  Best regards,


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

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