[CP2K:1495] bulk water vs. DFTB

[Juerg Hutter]

Hi Axel

I only know of one water simulation using DFTB and there
the structure was rather poor (understructured, no second
solvation shell).
Which parameter set did you use and have you added
the dispersion correction?

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
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CH-8057 Zurich, Switzerland
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On Sat, 25 Oct 2008, Axel 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.
>
> thanks in advance,
>    axel.
> >
>