[CP2K:2984] Semi-emprical methods

Teodoro Laino teodor... at gmail.com
Fri Dec 10 08:42:36 CET 2010


Hello Matt,

although for water it has been tested, I have several other cases (with other elements rather than O and H) for which it shows still some problematic behavior.
If you want to use it, use it at your own risk (i.e. please do not submit bug reports for the time being).

Best,
Teo

On Dec 10, 2010, at 8:32 AM, Matt McGrath wrote:

> Hello everyone.  I was originally just going to send this to the devs
> concerned, but I thought it might be useful for the whole group.
> 
> I'm thinking of having some of my students take a look at semi-
> empirical stuff with CP2K, both MC and MD.  Looking through the Google
> group, a year ago there was something wrong with the periodic
> implimentation.  Is that still the case?  I wasn't able to find any
> update to the source that said "Periodic SE now working."  I have some
> periodic and cluster systems I'd like to look at, so if that's true,
> we can still do the cluster systems, but I think it'd be great to use
> the periodic, too.
> 
> Thanks!
> 
>                          Cheers, Matt
> 
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