Hi everyone,
I am using FEFF to calculate XANES spectra for calcium carbonates, and I am wondering how precisely I should expect the relative peak energies should be consistent with experiments. Is there anything I can do within FEFF to shift peaks relative to each other or to stretch/compress the entire spectrum? I've tried increasing l_fms (or lmax2), which helps some but not enough.
Thank you!
Ross DeVol
University of Wisconsin-Madison