Accurate Core-Excited States via Inclusion of Core Triple Excitations in Similarity-Transformed Equation-of-Motion Theory

The phenomenon of orbital relaxation upon excitation of core electrons is a major problem in the linear-response treatment of core-hole spectroscopies. Rather than addressing relaxation through direct dynamical correlation of the excited state via equation-of-motion coupled cluster theory (EOMEE-CC)...

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Veröffentlicht in:	Journal of chemical theory and computation 2022-06, Vol.18 (6), p.3759-3765
Hauptverfasser:	Simons, Megan, Matthews, Devin A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Clusters Excitation Similarity Spectroscopy and Excited States
Online-Zugang:	Volltext
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