Sorry, I have no idea where to even start looking.

JB

 DFT-D for van der Waals interactions and also for the other elements "Effect of van der Waals interactions on the structural and elastic properties of black phosphorus"

the best functional DFT-D is G06 (GGA-PBE-Grimme) or GGA-PBE-TS

Thanks to everyone offering advice up to now. However, none of the source linked gives any of the actual dispersion correction parameters used. These papers evaluate DFT-D, list lots of calculated properties, and reference some other papers for the calculation details; these other papers in turn having either no or incomplete information about the actual parameters used. 

In the meantime I found a list of C6 & r0 values up to Radon; it is stored in a file mm_dispersion.f90, which seems to be a module for Quantum Espresso, and can be found at many places of the web. These are DFT-D2 values, though, and are thus probably incompatible with values for the original DFT-D method. So, I am still looking.

Daniel, if you have an access to VASP code (5.3.5 version) you can find the C6

and R0 parameters in the file vdwforcefield.F defined in subroutine

vdw_forces_G. (Honestly,I don't remember if DFT-D or DFT-D2...).

As far as I know, in the original implementation, only parameters for the first 5 raws of periodic table were added (because only these parameters were published in Grimme's paper). This newest release also includes corrections for the 6th raw.

I hope it helps you.

Good luck!

G

Giacomo, thanks for the advice, I found it. I have no access to VASP; I use CRYSTAL for my calculations. But I searched the web for the filename vdwforcefield.F and found a Chinese VASP-forum. There, someone had posted the relevant sections of the file. Curiously, the fileheader says "DFT-D2 method", but the values of the light elements are the same as for the original DFT-D. In case somebody else searching for these values happens upon this thread, I post the values here:

Parameters of vdW forcefield: C6(Jnm^6/mol), R0(A)

tags=(/'H ','He','Li','Be','B ','C ','N ','O ','F ','Ne',&

'Na','Mg','Al','Si','P ','S ','Cl','Ar','K ','Ca',&

'Sc','Ti','V ','Cr','Mn','Fe','Co','Ni','Cu','Zn',&

'Ga','Ge','As','Se','Br','Kr','Rb','Sr',&

'Y ','Zr','Nb','Mo','Tc','Ru','Rh','Pd','Ag','Cd',&

'In','Sn','Sb','Te','I ','Xe','X ', &

'Cs','Ba','La','Ce','Pr','Nd','Pm',&

'Sm','Eu','Gd',&

'Tb','Dy','Ho','Er','Tm','Yb','Lu',&

'Hf','Ta','W ','Re','Os','Ir','Pt','Au','Hg',&

'Tl','Pb','Bi','Po','At','Rn'/)

cc=(/0.14,0.08,1.61,1.61,3.13,1.75,1.23,0.70,0.75,0.63,&

5.71,5.71,10.79,9.23,7.84,5.57,5.07,4.61,10.8,10.8,&

10.8,10.8,10.8,10.8,10.8,10.8,10.8,10.8,10.8,10.8,&

16.99,17.10,16.37,12.64,12.47,12.01,24.67,24.67,&

24.67,24.67,24.67,24.67,24.67,24.67,24.67,24.67,24.67,24.67,&

37.32,38.71,38.44,31.74,31.50,29.99,29.99, &

315.275,226.994,176.252,140.68,140.68,140.68,140.68,&

140.68,140.68,140.68, &

140.68,140.68,140.68,140.68,140.68,140.68,140.68, &

105.112,81.24,81.24,81.24,81.24,81.24,81.24,81.24,57.364,&

57.254,63.162,63.540,55.283,57.171,56.64/)

r0=(/1.001,1.012,0.825,1.408,1.485,1.452,1.397,1.342,1.287,1.243,&

1.144,1.364,1.639,1.716,1.705,1.683,1.639,1.595,1.485,1.474,&

1.562,1.562,1.562,1.562,1.562,1.562,1.562,1.562,1.562,1.562,&

1.650,1.727,1.760,1.771,1.749,1.727,1.628,1.606,&

1.639,1.639,1.639,1.639,1.639,1.639,1.639,1.639,1.639,1.639,&

1.672,1.804,1.881,1.892,1.892,1.881,1.881,&

1.802,1.762,1.720,1.753,1.753,1.753,1.753,&

1.753,1.753,1.753,&

1.753,1.753,1.753,1.753,1.753,1.753,1.753,&

1.788,1.772,1.772,1.772,1.772,1.772,1.772,1.772,1.758,&

1.989,1.944,1.898,2.005,1.991,1.924/)

Note that for some reason there is an additional "element" X behind Xe.

Many thanks to Daniel and Giacomo for finding and sharing DFT-D parameters.