bulk water vs. DFTB

Axel akoh... at gmail.com
Tue Oct 28 00:47:07 UTC 2008

On Oct 27, 6:38 pm, Johannes Frenzel <Johannes... at gmail.com>
> Hi Axel,

hello johannes,

> personally I've used the SCC-DFTB parameters for test calculations on
> water dimers. However, you may may have a look in this article: Hu,
> H.; Lu, Z.; Elstner, M.; Hermans, J. & Yang, W. Simulating Water with
> the Self-Consistent-Charge Density Functional Tight Binding Method:
> From Molecular Clusters to the Liquid State Journal of Physical
> Chemistry A, 2007, 111, 5685-5691

excellent! that looks like the kind of workarond that would be
very useful for the system i'm after.
...and it looks as if it can be implemented
with a minimal change to the existing code.

thanks a bunch, this is much appreciated.


> Cheers,
> Johannes
> > thanks in advance,
> >     axel.

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