[DFTB-Plus-User] Is there any parameter set including gold (Au)?

[Bálint Aradi]

> 
> I came across some papers dealing with gold clusters by DFTB codes like
> DFTB+. However I couldn't find any parameter set including gold. Do you
> have any clue? 

We do not have parameters for that so far. Having proper gold
parameterization, especially if used for optimization purposes, is
somewhat challenging. We are also working on that, however, I am not
sure, when it will be published/released.

You may contact the autors of the papers you've found directly and ask
for the parametrization data.

  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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