[CP2K:1730] vdW correction - Grimme

Juerg Hutter hut... at pci.uzh.ch
Tue Jan 27 09:23:26 UTC 2009


we have recently used BLYP-D and PBE-D for NPT
calculations of water. In both cases the density
at normal conditions improved considerably,
e.g. for BLYP from 0.8 g/ml to 0.97 g/ml.
Similar improvements were reported for water clusters
and interfaces.
I would say that these methods are currently the
best compromise of accuracy and computational cost
for molecular liquids.

best regards


Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

On Mon, 26 Jan 2009, vi... at fh.huji.ac.il wrote:

> Please, does anybody have experience with that Grimme vdW correction
> for water solutions of molecules (molecules which interact with H2O
> via vdw interaction). Does it work decently?
> Thanks, Victoria Buch
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