Channel-specific core-valence projectors for determining partial Auger decay widths

Auger decay is a relaxation process of core-vacant states in atoms and molecules, which one valence electron fills the core vacancy while second emitted. These pose challenge to electronic-structure theory, because they are embedded ionisation continuum. Recently, we showed that molecular can be described using complex-variable coupled-cluster (CC) methods partial widths branching ratios computed based on decomposition CC energy. Here, introduce channel-specific core-valence projectors, dubbed channel as more general technique evaluate from treatments. We apply this new method core-ionised neon, water, ammonia methane singles doubles (CCSD), equation-of-motion potential CCSD configuration interaction (CIS) wave functions. Even though single CIS calculation never describe all channels at once, show combination calculations different reference able recover total an excellent degree.