[DFTB-Plus-User] Trustworthy of the energy minimization

Bálint Aradi aradi at uni-bremen.de
Wed Jan 11 09:07:48 CET 2017

Dear Deaho,

> This value is similar to -4.0779379339 H in the example.
> However, the known experimental value of the electronic ground state
> energy of water molecule is -76.481 H.
> http://www.sciencedirect.com/science/article/pii/0009261469800448
> I know that the example input is not for the advanced-level calculation,
> but the discrepancy so large.
> How can I get more accurate minimized energy for water molecule?

Please note, that in most atomistic codes, the absolute energy values
are meaningless, they only make sense in comparison with energy values
obtained by the same method/code (e.g. binding energies, heat of
formations, etc.)

Best regards,


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

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