[DFTB-Plus-User] could someone tell me how to parametrization for new Slater-Koster sets?

[Bálint Aradi]

Dear Mingtao,

> Could someone tell me how to parametrization for new SK sets?
> For my research there is no appropriate set of parameters. So I have
> to generate it. I have read the article "Toward an Accurate
> Density-Functional Tight-Binding Description of Zinc-Containing
> Compounds" (J. Chem. Theory Comput. 2009, 5, 605–614). However I am
> not clear about the procedure yet. Would you anybody discription the
> procedure in general outline?
> 

At the moment, we do not have any parametrization toolkit, which could
be used as "black box" parametrizer. So usually, if the elements are
also of local interest and there are human resources available, we offer
to generate them together with the applicants as colaboration. This
make, we can make sure that the resulting parameters are of reasonable
quality. (Unfortunately, parametrization is a somewhat tricky business.)

  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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