Dear Giacomo, >> Can I calculate MAV (PAV) to describe in a reliable way the potential profile of an ASYMMETRIC, NOT-periodic, interface constituted by an organic molecule on top of a Metal Oxide surface?
I would say that the non-periodicity and the asymmetric geometry are not issues for this kind of calculation. Actually calculating and plotting the electrostatic potential is a good tool to check the electrostatic of your slab (for instance spurious dipole between the top of your slab and the periodic image of its bottom) >> And if so, how large is the basis set dependance of MAV (PAV)? In my experience the basis dependance is not particularly pronounced for this kind of calculation and certainly not as in a Mulliken population analysis. If you use a good DZP you should be on the safe side. Dozou yoroshiku onegai shimasu, Riccardo
