Simulating X-ray photoelectron spectra with strong electron correlation using multireference algebraic diagrammatic construction theory (vol 24, pg 4769, 2022)

Summary: We present a new theoretical approach for simulating X-ray photoelectron spectra of strongly correlated molecular systems, which combines multireference algebraic diagrammatic construction theory with a core-valence separation technique. The results demonstrate that this approach is more accurate and reliable for systems with a multireference character and has a low computational cost.