[DFTB-Plus-User] basis develop
ustc0200 at gmail.com
Fri May 29 11:13:59 CEST 2009
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!.
Nanyang Technological University
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
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
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