using empirical VDW correction with CP2K

Axel akoh... at gmail.com
Fri Mar 7 20:10:48 UTC 2008


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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