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

Features include:

  • 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

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