[DFTB-Plus-User] H2 energy problems

[Bálint Aradi]

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
available.

  Best regards

    Bálint

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


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