Working Paper
Authors
- Torsha Moitra Technical University of Denmark ,
- Alexander C. Paul Norwegian University of Science and Technology ,
- Piero Decleva University of Trieste ,
- Henrik Koch Scuola Normale Superiore di Pisa ,
- Sonia Coriani
Technical University of Denmark
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).
Content

Supplementary material

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