[QE-users] Absorption spectra for systems with unpaired electrons (Yang Liu)

[Yang Liu]

Dear all

I am wondering if I can calculate the absorption spectra for systems with unpaired electrons, e.g. O2 molecule,  in QE. It seems that the TDDFT modules (both turbo_lanczos and turbo_davidson) do not handle spin-polarized calculations, the GWW module don't either.

Could you please help me on this?

Thanks & Regards


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