[DFTB-Plus-User] H2 energy problems

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Wed Jun 24 16:17:55 CEST 2009

Dear Mandelle,

> I have been running many DFTB+ calculations on several reactions found in
> the literature 'Validation of the density functional based tight-binding
> approximation method' (J. Chem. Phys. 122,114110 (2005)) to try and verify
> the results.  I have found that the zero point corrected reaction energies
> were displaying errors along the magnitude of 30 kcal/mol per H2 molecule
> found in the reaction.  Bond lengths and frequencies were comparable to the
> literature, but these reaction energies are not working out.  I was
> wondering if any other problems regarding H2 had been occurring for other
> users.

 Unfortunately, at that time nobody cared about version numbering the
SK-files, so I personally have not the slightest idea, which SK-files
the authors used. You could try to contact the authors and ask for the
appropriate SK-files. I think Thomas Krüger is not in the academics any
more, but Marcus Elstner (now at University of Braunschweig) should be

  Best regards


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

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