Dear SIesta users, Does anyone know what are the units of the parameters in the MM.Potentials block? In the paper of Stefan Grimme (J. Comput. Chem. 27, 1787 (2006), the C6 parameters are given in J/mol nm^6 and the van der Waals radii of elements in Ang. In the Siesta manual the MM.UnitsDistance is Ang and MM.UnitsEnergy is eV. Does it mean that in the MM. Potentials block, the C6 parameters should be given in eV Ang^6 and the van der Waals radii in Ang?
Thanks for your help. Sincerely yours, Mohammad
