Dear all,
I have a doubt. I am doing some calculations on anchoring
processes on an asymmetric slab.
I switch on the SlabDipoleCorrection tag and I get my adsorption energy.
But then, what about the BSSE calculation? I mean should I keep the same
tag switched on or should I remove it?
I ask this because at variance with what I was thinking before the two
procedures give rise to quite sensitively different results (in my case
BSSE1=1.54 , BSSE2=1.69 eV....that makes a big difference)
My best,
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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"Oltre le illusioni di Timbuctu'
e le gambe lunghe di Babalu' c'era questa strada...
Questa strada zitta che vola via come una farfalla,
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Forse un giorno meglio mi spieghero'..."
(Paolo Conte, "Hemingway")
