[DFTB-Plus-User] basis develop

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Fri May 29 06:34:45 CEST 2009

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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