[DFTB-Plus-User] CeO2-H2O

[Bálint Aradi]

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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