[DFTB-Plus-User] H2 energy problems

Mandelle Danser mdanser at nd.edu
Tue Jun 23 23:34:54 CEST 2009

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
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