Dear all, please could you help me where to can I find the DFT-D parameters (c6 and r0) for heavy elements including lanthanides? Any file or publication? Thank you in advance.
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/)
Manasi Mahabal how did you get this value ? could you please elaborate ?
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