[CP2K:308] Re: MM_KIND/QM_KIND atom type

Fawzi Mohamed fa... at gmx.ch
Tue Oct 2 12:16:03 UTC 2007

On Oct 2, 2007, at 2:06 PM, Luca wrote:

> I Fawzi,
> it was only a fast test for QMMM procedure and with COMMENSURATE
> keyword "works".


> I have in mind a cutoff of 260-280 Ry
> or greater, for organic molecules with H,C,O,N atom kind. Is it right?

more like 280, but yes then it is kind of reasonable

> ....but I am going to
> read article "QUICKSTEP: Fast and accurate....."
> for more details.

give also look into cp2k/doc/tutorial.html
It was something that I wrote for a tutoril that I gave.
It is very partial (only GPW) but it might be useful


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