[CP2K:368] vdw correction

Fawzi Mohamed fa... at gmx.ch
Wed Oct 31 17:14:19 UTC 2007

It depends which vdw interaction correction you mean, there are many.

If you mean the one using modified GTH pseudpotentials (by U.  
Roethlisberger I think), also cp2k can use GTH pseudos, so it might  
work, but I remember someone saying that some changes were needed to  
the way cp2k handles the pseudo, maybe someone more familiar with it  
can comment.

DFT+D (as Grimme for example) should be doable by adding classical  
forcefield terms.

If it is yet another, well specify it...

On Oct 31, 2007, at 5:06 PM, lml... at gmail.com wrote:

> I want to check the van der Walls effect on the weak interactions. Is
> there any plan to implant empirical van der Waals (vdw) correction as
> cpmd?
> thanks in advance.
> Limin

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