[CP2K:1501] Re: bulk water vs. DFTB

[Laino Teodoro]

Just a follow-up:

Axel provided a patch for curing hydrogen bonds in SCC-DFTB based on  
the paper mentioned
previously in this thread by Johannes (Hu et al. 2007). The patch is  
now available in the CVS.
It can be enabled with the new keyword: DFTB%HB_SR_GAMMA.

Cheers,
Teo

On 28 Oct 2008, at 01:47, Axel wrote:

>
> On Oct 27, 6:38 pm, Johannes Frenzel <Johannes... at gmail.com>
> wrote:
>> 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,
>    axel.
>
>
>>
>> Cheers,
>> Johannes
>>
>>
>>
>>> thanks in advance,
>>>     axel.
> >