[DFTB-Plus-User] CeO2-H2O

[Marco Fronzi]

Dear Bálint,

Thank you for your reply. Is there any software that you suggest to
generate and test Ce-H parametrization?

Thanks,

Marco

On Wed, 24 Oct 2018 at 18:17, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Marco,
>
> > I am running some calculations with DFTB+ and I would like to do analyse
> > CeO2 in a liquid-water environment. However, I cannot find the complete
> > set of .skf files. Is it possible to have the .skf files relative to my
> > calculations?
>
> Currently, I am not aware of a parameterization containing Ce-H
> interaction. We have created Ce-O, though, and the parameters would be
> hopefully soon also uploaded to dftb.org.
>
>   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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