[DFTB-Plus-User] about DFTB3 on DFTB+ Ver.1.2

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Wed Nov 23 09:27:54 CET 2011

> OK, I see. In the DFTB3 calculations, do we need only input parameters
> of "Hubbard derivatives"?

  Well, as stated in the manual, you also have to set DampXH = Yes and
the DampXHExponent to the value given in the paper, as DFTB3 has the two
components: Third order Hamiltonian and damped Gamma-interaction between
the charges.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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