Dispersion corrected DFT calculation for molecules with Au atoms
Posted: Tue Jan 31, 2012 3:05 am
Hello,
I know VASP 5.2 can do DFT-D2 calculations but it does not have the dispersion coefficients (C6) and VdW radius (Ro) for gold(Au).
I have seen that DFT-D3 works for larger atoms like gold.
Can someone tell me how to get the DFT-D3 work on VASP 5.2 or get the right dispersion coefficients (C6) and VdW radius (Ro) for gold(Au) to run it on DFT-D2.
Thanks
I know VASP 5.2 can do DFT-D2 calculations but it does not have the dispersion coefficients (C6) and VdW radius (Ro) for gold(Au).
I have seen that DFT-D3 works for larger atoms like gold.
Can someone tell me how to get the DFT-D3 work on VASP 5.2 or get the right dispersion coefficients (C6) and VdW radius (Ro) for gold(Au) to run it on DFT-D2.
Thanks