Abstract
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 (2h-1p) character. Illustrative results
are presented for the molecular systems H2O, H2S, CS, CS2 and (S)-propylene oxide (a.k.a. methyloxirane).
Supplementary materials
Title
Multi-electron excitation contributions towards the primary and satellite states in the photoelectron spectrum. Supplementary Information
Description
Supplementary data
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