On 11/05/2010 04:22 AM, Michael Sullivan wrote: > Okuno-san: > > Barone et al. has implemented Grimme's DFT-D by adding london=.true. into > the&SYSTEM tag. In my opinion, this has some limitations that Grimme has > recently addressed but hasn't been implemented in Espresso yet. He calls it > DFT-D3. >
Just for the sake of completeness, I think that the version implemented in QE is DFT-D2, which should be better than DFT-D. However it would be worth to implement the new DFT-D3, if someone is willing. GS -- Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne
