[DFTB-Plus-User] CeO2-H2O

[Bálint Aradi]

On 26.10.18 08:45, Marco Fronzi wrote:
> Dear Bálint,
> 
> Thank you for your reply. Is there any software that you suggest to 
> generate and test Ce-H parametrization?

Well, we have our own software stack for parameter generation. 
Unfortunately, it is not part of DFTB+ yet, but after the next code 
release, I'll work on polishing it, so that it can be released to the 
public within DFTB+.

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/