[CP2K:747] using empirical VDW correction with CP2K

[lmliu]

Dear Axel,

It is very useful.



Thanks a lot,

Best Regards,
Limin



2008/3/7, Axel <akoh... at gmail.com>:
>
>
> hi everybody,
>
> i've just uploaded an input example for adding empirical
> dispersion correction to DFT by use of the input files alone.
>
> due to use of the new input preprocessor facility it should be
> comparatively easy to adapt this to a new system and to keep
> the multiple force environment input parts consistent.
>
> the tcl file demonstrates on top of that how one can
> set up a potentical scan driven by VMD.
>
> http://groups.google.com/group/cp2k/web/emp-vdw-scan-example.tar.gz
>
> hope this is useful. comments are appreciated.
> please post questions related to this upload here.
>
> cheers,
>
>     axel.
> >
>
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