Dear All,
I am doing for the first time Averaged Potential calculations and
I would need some hints to clarify my doubts.
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?
And if so, how large is the basis set dependance of MAV (PAV)?
Let me explain better.
I know that for example Mulliken charge analysis is hugely
Basis set dependant very often leading to totally wrong results.
Of course, the better the level of calculation the better the
result, so for this reason I am working with the best standard setup for
my calculations (DZP). Anyway I wonder if MAV and PAV are less basis set
dependant than Mulliken. I did some test calculations on MAV. I found that
only SZ calculated MAV slightly deviates from other standard Basis Set of
SIESTA, while those calculated at SZP, DZ, DZP almost overlap.
Can I consider thus DZP an already satisfactory Basis Set for Averaged
Potential?
Any comment is extremely appreciated.
Thanks in advance.
Best regards,
Giacomo
--
* * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *
* Giacomo Giorgi *
* Assistant Professor *
* Research Center for Advanced Science and Technology (RCAST), *
* The University of Tokyo *
* 4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan *
* tel./fax: +81 3 5452 5442 *
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