bulk water vs. DFTB

Johannes Frenzel Johannes... at gmail.com
Mon Oct 27 22:38:05 UTC 2008

Hi Axel,

On Oct 25, 7:21 pm, Axel <akoh... at gmail.com> wrote:
> hi everybody,
> does anybody here have some suggestions in which parameters in cp2k
> are particularly important when using DFTB on bulk water systems?
> i've been setting up a test input where i also have some DFT
> trajectory
> data to compare to and so far the outcome is quite encouraging and am
> now looking for improvements.
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

> thanks in advance,
>     axel.

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