48 citations · 100 across the 3 of their papers we have counts for
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Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach
Juan E. Arias-Martinez, Leonardo A. Cunha, Katherine J. Oosterbaan +2
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core…
Computing X-ray absorption spectra from linear-response particles atop optimized holes
Diptarka Hait, Katherine J. Oosterbaan, Kevin Carter-Fenk +1
State specific orbital optimized density functional theory (OO-DFT) methods like restricted open-shell Kohn-Sham (ROKS) can attain semiquantitative accuracy for predicting X-ray ab…
Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations
Diptarka Hait, Eric A. Haugen, Zheyue Yang +3
State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted on…