asked by Miguel Carvalho (2024/08/15 13:45)
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?