Correlated Methods for Core-Level Spectra
Core-valence separation within the EOM-CC and ADC frameworks enables accurate calculations of core-ionized and core-excited states and relevant spectroscopic properties
XAS (X-ray absorption), XPS (X-ray photoelectron), XES (X-ray emission), and RIXS (resonant inelastic X-ray scattering) spectra;
Calculations of transition properties between valence and core-level states;
Natural Transition Orbitals and Dyson orbitals for spectral assignments;
Solvent effects via QM/MM and EFP.
Simulated XAS for benzene
Simulated RIXS for benzene