[Wien] calculate the dipole moment of the monolayer on the surface
Jonas Baltrusaitis
jasius_1 at yahoo.com
Tue Sep 1 03:53:13 CEST 2009
Hi,
is there a way to somehow calculate a dipole moment of the surface model alone and with a monolayers of molecules adsorbed on it? This goes well beyond usual gas phase single point molecule electric property calculations and I am not sure if this can be done with Wien2k or any other solid state package, for that matter. Any guidelines and/or references would be appreciated
Jonas
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