[CP2K-user] Shift of the X-ray Emission Spectra

[mp...@gmail.com]

We calculate sulfur x-ray emission spectra of the different compounds in 
KS-DFT framework. In general, the theoretical spectra shapes are in good 
agreement with the experimental. Only relative large energy shift need be 
applied to theoretical spectra, around 75 eV. It is possible to calculate 
the rigid shift of the x-ray emission spectra similar to deltaSCF 
calculation in x-ray absorption spectra (and how)?

All the best,
Marko Petric
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