[DFTB-Plus-User] a question about slokos

Bálint Aradi aradi at uni-bremen.de
Wed Nov 27 11:29:25 CET 2019

Dear Mostafa,

> 1-Is it possible to perform dftb3 calculation along with long-range 
> correction in a single calculation? If yes, which set of slakos we
> must use?

One should in general always use the same Hamiltonian which was used
when the repulsive potential had been generated. Therefore, if using ob2
set, one should use the normal SCC Hamiltonian without third order

> 2- How we can build slako files like Si-Si2.skf when we want to use 
> "selectedshells" option? And: Is using this method something like
> using defuse   basis sets in softwares like gaussian? Thank you very
> much.

We are currently working on the parameterization tools to make them
ready to be made publicly available... As for the defuse basis sets:
Usually DFTB performs better with not too defuse basis sets. (Although
the polarization functions used for several elements are often less
confined as the valence basis functions.)

Best regards,


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

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