2 papers
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-ph2024
Enhancing the Accuracy of XPS Calculations: Exploring Hybrid Basis Set Schemes for CVS-EOMIP-CCSD Calculations
Alexis A. A. Delgado, Devin A. Matthews
Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental…