Dear all, Sorry for posting again
I want to calculate the spin constant coupling for an atom (Wss, Wsp, Wsd, Wps, Wpp, Wpd, Wds, Wdp, Wdd), using equation 2.7 from Phys.Chem.Chem.Phys., 2001,3, 5109. Wll'=1/2(Elup/nl'up - Eldown/nl'down) Elup is the KS-eigenvalue of orbital l for spin up and n is the atomic occupation number My question is how to calculate the KS-eigenvalues for every orbital (s p d) and their occupation numbers? Thank you Toufik
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