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

[Bálint Aradi]

> 
> 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,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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