Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum

10 February 2022, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


The computation of Dyson orbitals and corresponding ionization energies has been implemented within the Equation of Motion Coupled Cluster Singles, Doubles and Perturbative Triples (EOMCC3) method. Coupled to an accurate description of the electronic continuum via a time-dependent density functional approach using a multicentric B-spline basis, this yields highly accurate photoionization dynamical parameters (cross-sections, branching ratios, asymmetry parameters and dichroic coefficients) for primary states (1h) as well as satellite states of (2h1p) character. Illustrative results are presented for the molecular systems H2O, H2S, CS, CS2 and (S)-propylene oxide (a.k.a. methyloxirane).


Photoelectron spectroscopy
Coupled Cluster Theory
Dyson orbitals
Photoelectron circular dichoism
B-spline TDDFT
continuum electrons

Supplementary materials

Multi-electron excitation contributions towards the primary and satellite states in the photoelectron spectrum. Supplementary Information
Revised Supplementary data


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