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physics.chem-ph2025
On the Functional Dependence of Transition-Potential Coupled Cluster
Alexis A. A. Delgado, Devin A. Matthews
Orbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluste…
physics.chem-ph2025★ 4 cited
Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of non-Hermiticity as a Diagnostic Indicator of Computational Accuracy
Kaila E. Weflen, Megan R. Bentley, James H. Thorpe +4
The fundamental non-Hermitian nature of the forms of coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present letter show…