[DFTB-Plus-User] basis develop

[Zhu Xi]

Dear Bálint

Thanks for your reply.

I have read some paper about SK, while, I can't find the format of the
sk files, could you give some advice about the file format? I can
develop some basis after knowing the format.
Thanks for your help!.

Best Regards

Xi
Nanyang Technological University
Singapore

2009/5/29, Bálint Aradi <balint.aradi at bccms.uni-bremen.de>:
> Dear Zhu Xi,
>
> > how to develop atomic basis by user-self?  Thanks!
>
> At the moment we do not have public tools to create new basis sets. The
> reason for that is, that in contrast to pseudo potentials, creating
> parametrization (especially repulsive potentials) for DFTB+ is a rather
> cumbersome process needing a lot experience. We are in the process of
> developing a "semi-automatic" parametrization tool, but this is far from
> being mature enough for production or public release.
>
>  Best regards
>
>   Bálint
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/en/~b_aradi
>
>
>
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