[CP2K-user] [CP2K:19987] Inquiry Regarding Core-Level Shift Calculation

[Jessie wang]

Dear all,

I am aiming to perform core-level shift calculations using an all-electron 
basis and require consideration of spin-orbit coupling to accurately 
determine the core-level shift of split orbitals, such as when the 2P 
orbital splits into 2P1/2 and 2P3/2. I hope to get a comparable data with 
the experimental XPS data. Does CP2K support this functionality, or are 
there alternative methods using CP2K in combination with external packages?

If there is an example demonstrating core-level shift calculations using 
CP2K, could you please kindly direct me to the location of that example 
within the CP2K package?

Is there any other alternative way to do above calculation if CP2K does not 
support the functionality yet?

Thank you. Any information you could provide would be greatly appreciated.


Best,
Jessie


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