Calculation of Core Level Spectra Using Correlated Methods
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:
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XAS (X-ray absorption), XPS (X-ray photoelectron), XES (X-ray emission), and RIXS (resonant inelastic X-ray scattering) spectra
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Calculations of transition properties between valence and core-level states
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Natural Transition Orbitals and Dyson orbitals for spectral assignments
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Solvent effects via QM/MM and EFP
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Can be combined with MOM for modeling time-resolved experiments

