L-edge (2p-3d transition) XAS and XES spectroscopy
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Sun Oct 7 07:02:29 UTC 2012
Dear users and developers,
In the XAS session of CP2K, STATE TYPE=2p is available, meaning that we can
simulate the L-edge (2p-3d transition) XAS or XES spectroscopy of
elements. I tried this function and however found that for XAS or XES of
Fe, only one
peak are obtained, indicating that the spectral splitting between p1/2
state and p3/2
state not observed.
I try to find KEY WORD to include this splitting in the manual of CP2K, but
not find it. Can someone tell me the KEY WORD of CP2K to include it?, or
is not implemented in CP2K yet?
Thank you very much for your help in advance!
Tokyo Institute of Technology, Tokyo, Japan
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