[Wien] Calculating XPS spectra in Wien2k

[James Enterkin]

Dear All,

I was wondering if anyone would know how to go about calculating the energy
of an XPS peak?
I have a converged structure, and would like to be able to calculate the
binding energy of an electron on a specific atom in the structure, to see if
it matches up with the shift in the experimental XPS of that same structure.
If anyone has previously done this or similar, or knows what method would be
best to go about this, your suggestions would be most helpful.

Thank you,
Jim

--
James A. Enterkin
j-enterkin at nortwestern.edu
Ph.D. Candidate
K.R. Poeppelmeier and L.D. Marks Groups
Department of Chemistry, Northwestern University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080916/c3007efe/attachment.html