Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 5(22), p. 2693-2703, 2020
DOI: 10.1039/c9cp03695d
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Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states
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Abstract
Ionization energies and Dyson orbitals within frozen-core core–valence separated equation-of-motion coupled cluster singles and doubles (fc-CVS-EOM-CCSD) enable efficient and reliable calculations of standard XPS and of UV-pump/XPS probe spectra.