Spin orbit coupling operator

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====== Spin orbit coupling operator ======
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asked by [[mailto:miguel.carvalho@cpfs.mpg.de|Miguel Carvalho]] (2024/08/15 13:45)
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Dear All

I am analyzing some XAS data using Quanty by doing a ligand calculation of a CoO6 cluster. 

In my output file I get a <l.s> value of -1.014 (<psi|l.s opperator|psi>), if I do branching ratio analysis in the corresponding spectra generated I get <l.s>~-1.17. at first I thought this is because I am doing a calculation at a temperature above 0 K, lowering the temperature in the simulated spectra leads to slightly larger  <l.s> from branching ratio but still very similar to -1.17.
The number of holes I am using is the one obtained from the ligand calculation for both BR determination.

Is this difference because the BR analysis is flawed and 20% difference is expected?


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