Calculation of Core Level Spectra Using Correlated Methods

RIXS level scheme

Core-valence separation within the EOM-CCSD and ADC frameworks enables accurate calculation of core-ionized and core-excited states and relevant spectroscopic properties.

Features of CVS-EOM and CVS-ADC:

  • 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

  • Can be combined with MOM for modeling time-resolved experiments

XAS of benzene
XAS for benzene
RIXS of bezene
RIXS for benzene