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Computing x-ray absorption spectra from linear-response particles atop optimized holes

Hait, Diptarka et al.
eScholarship · Papers
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02-physical-sciences-for
State specific orbital optimized density functional theory (OO-DFT) methods, such as restricted open-shell Kohn-Sham (ROKS), can attain semiquantitative accuracy for predicting x-ray absorption spectra of closed-shell molecules. OO-DFT methods, however, require that each state be individually optimi
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