DFT-D2 parameters for tungsten

Andreas Funk andrea... at uni-kassel.de
Mon Feb 22 16:52:20 CET 2016


Why do you want to use the D2 parameters? The D3 set of parameters is much 
more reliable and the D2 set should no longer be used. If you want to 
obtain system-specific coefficients, I recommend to read Ehrlich et al. 
(2011) System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of 
Adsorption Processes on Ionic Surfaces. ChemPhysChem 12(17): 3414-3420. 
doi: 10.1002/cphc.201100521

Am Montag, 22. Februar 2016 16:28:22 UTC+1 schrieb ashish dabral:
>
> Hi,
>
> Can someone tell me how to obtain DFT-D2 parameters for tungsten?
>
> I am trying Vanderwal's correction for a tungsten atom on top of a 
> substrate using 
>
> &VDW_POTENTIAL
>         POTENTIAL_TYPE PAIR_POTENTIAL
>         &PAIR_POTENTIAL
>           TYPE DFTD2
>           REFERENCE_FUNCTIONAL PBE
>           R_CUTOFF  10.0
>           SCALING 0.0
>         &END PAIR_POTENTIAL
> &END VDW_POTENTIAL
>
> unit cell height is 20 angstrom for the monolayer substrate.
> I am getting an error that the dispersion parameters are not found for 
> tungsten. I use DZVP-MOLOPT-SR-GTH basis and PBE potential.
>
> Thanks
>
>
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