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7 Open-Shell and Excited-State Methods

7.13 Core Ionization Energies and Core-Excited States

(May 7, 2024)

Core-level spectroscopy in Q-Chem 5.2 - Presented by Prof. Anna Krylov, USC

In experiments using high-energy radiation (such as x-ray spectroscopy, EXAFS, NEXAFS, XAS, XES, RIXS, REXS, etc.) core electrons can be ionized or excited to low-lying virtual orbitals. There are several ways to compute ionization or excitation energies of core electrons in Q-Chem. Standard approaches for excited and ionized states need to be modified to tackle core-level states, because these states have very high energies and are embedded in the ionization continuum, i.e., they are Feshbach resonances. 1115 Sadybekov A., Krylov A. I.
J. Chem. Phys.
(2017), 147, pp. 014107.