[DFTB-Plus-User] Hubbard Derivatives and DFTD3

Bálint Aradi aradi at uni-bremen.de
Tue Jan 8 13:19:32 CET 2019

Dear Laura,

No, it has not been calculated as ususally the tiorg set is only used
with 2nd order DFTB. If you wish, you can calculate it yourself using
any ab initio DFT atom program, by calculating the 3rd derivative of the
energy of the Ti-atom with respect of its charge. (See J. Chem. Theory
Comput. 2011, 7, 931–948, dx.doi.org/10.1021/ct100684s).

However, you should keep following in mind:

* The tiorg set was parameterized with 2nd order DFTB, therefore, it
should not be used with DFTB3 Hamiltonian.

* The D3-dispersion model is empirical and Hamiltonian dependent. For
DFTB it unfortunately means, that the parameters of the D3-dispersion
are parameterization dependent. So, the values included in the DFTD3
software are for a given parameterisation set (probably 3ob), and may
not valid for any other parameter sets.

  Best regards,


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

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