YesUsing supercell aproximation. i.e. Put you cluster or your aisolated molecule, within of a very big cells. Thus, there are not interactions between molecules of different cells, like in a isolate molecule approximation.
El 10/6/2011 2:22 PM, [email protected] escribió:
Dear Users, I have one probably very basic question. Is it possible to run calculation (for some cluster system) without periodic boundary conditions in Siesta ? Thanks Robert Sedlak
