Hi all, Have anybody calculated the argon dimer with SIESTA program? It appears that the binding energy (BE) is overestimated. Please, see a DFT-PBE calculation using a DZP basis set for Ar---Ar: BE (DFT) = 1.3 kcal/mol BE (DFT+D) = 2.4 kcal/mol BE (Expt.) = 0.28 kcal/mol
I have tried using different pseudopotentials schemes, but the binding energies appears to be too high. I would be grateful if someone could explain me this trouble. Thanks in advance Vitor
