[DFTB-Plus-User] Binding energy

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue Jan 6 10:22:23 CET 2009

Dear Mark,

> I have been attempting to reproduce some binding energy calculations for 
> water clusters (J.Phys.Chem.A. 111,2007, 10861).
> I have attached my results and the previously published results in 
> addition to my dftb_pin.hsd file.  The problem is that I am unable to 
> reproduce their binding energies.  Has anyone else attempted these 
> calculations?
> Any help would be greatly appreciated

 It's unfortunately impossible to reproduce your results as you should
specify which Slater-Koster set you used for the calculations, and also
which geometry you used as starting (or obtained as final) geometry for
the 2H2O case, where the are several possibilites.

  Using the mio-0-1 set, I obtained the same total energy for H2O, as
you did, but a different one for 2H2O, probably due to the differing
geomtry. Attached, you find the appropriate input for 2H2O, which I'm
pretty sure similar to the one the authors of the paper used, as I get
exactly the same binding energy as them. (This corresponds to the
geometry of water dimer 1, see the suplementary material of the paper.)
For the 3H2O I can't tell, as I have no clue, which configuration they used.

  Best regards


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

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