Riccardo Sensei,
Hontou ni arigatou godzaimasu!
(Thanks a lot!) :)
Take care,
Giacomo
On Thu, 13 Sep 2012, Riccardo Rurali wrote:
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
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* Giacomo Giorgi *
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