[Ifeffit] Peak assignment and ionization potential with FEFF

Ross Devol devol at wisc.edu
Fri Sep 13 14:38:38 CDT 2013

Just to clarify, I'm working with XANES spectroscopy.
On 09/13/13, Ross Devol wrote:
> Hi everyone,
> Does anyone know whether FEFF can be used to assign peaks? In other words, is there a way to tell which peaks in a calcite O K-edge spectrum are due to CO bonds and which to CaO bonds?
> Also, does FEFF calculate the ionization potential and if so, where does it output this?
> Thanks!
> Ross DeVol
> University of Madison-Wisconsin
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