[CP2K:281] Re: LJ to semi-empirical

Teodoro Laino teodor... at gmail.com
Wed Sep 19 11:01:30 UTC 2007

Correct picture! ;-)


P.s.: at the moment in the QMMM-SE the interactions SE-SE are  
neglected.. this will be changes in the next months, including the
possibility to have also the SE-SE interaction

For DFT (GPW and GAPW) methods it is already available the  
possibility to have the QM-QM interactions within a QMMM calculation.

On 19 Sep 2007, at 12:58, ivan wrote:

> So this means, that Semi-Empirical methods can be used even
> periodically, if they're embedded in a calssical environment? Of
> course, one neglects the SE-SE interactions between periodic images,
> but if the box around the QM part is big enough it does not change
> things too much.. Is that correct? Or would it be simply another
> cluster calculation (with significantly more atoms due to reduced
> computational intensitiy of the classical model)?

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