GRIMME and parameters

Daniele Passerone dpass... at gmail.com
Mon Dec 8 14:25:52 CET 2008


Dear developers

The DFT-D functional[GRIMME 2006] is implemented in the code. The
example in the regtests refers to the PBE functional. The paper by
Grimme explains that in principle one could (upon reparametrization of
the functional) use the pairwise correction terms in connection with
any functional, and for any element of the periodic table. Eventually,
the paper seems to refer mostly on PBE and on atoms up to Xe.

So I have two questions:

1) can I use GRIMME with other functionals in cp2k?

2) What does it happen if I include elements that are not present in
the paper [for example, a hydrocarbon on Gold]?

Thank you in advance,

Daniele Passerone



More information about the CP2K-user mailing list