Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations

State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted due to the risk of “variational collapse” down to the ground state. We employ the recently developed square gradient minimi...

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Veröffentlicht in:The Journal of chemical physics 2020-10, Vol.153 (13)
Hauptverfasser: Hait, Diptarka, Haugen, Eric A., Yang, Zheyue, Oosterbaan, Katherine J., Leone, Stephen R., Head-Gordon, Martin
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Sprache:eng
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