X-Ray Photoelectron Spectroscopy
Simulation of X-ray photoelectron spectra (XPS) by frozen-core, core-valence-separation equation-of-motion coupled-cluster method for ionization potentials, (fc)-CVS-EOM-IP-CC
EOM-IP-CC: the ground state is treated at the CC level and the ionized states are accessed by applying an ionization operator to the ground-state wavefunction. Excited states are accessed by maximum overlap method (MOM).
FC approximation: omitting core-core and core-valence correlation in the ground state.
CVS scheme: the EOM states are represented in a restricted Fock space spanned by the many-electron determinants with at least one occupied occupied core orbital index