On Fri, 2011-11-18 at 03:28 +0100, Mohammad Khazaei wrote: > 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?
Let somebody correct me if I am wrong - I don't exactly remember the units, but I remember I had to convert numbers from Grimme paper to Siesta's internal units to get proper results. Groeten - Regards - Pozdrowienia, Bartek
