Resonant Inelastic X-Ray Scattering and Non Resonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory

2018-10-23T13:58:02Z (GMT) by Rasmus Faber Sonia Coriani
A coupled cluster protocol rooted in damped response theory is presented for computing Resonant Inelastic X-Ray Scattering spectra of molecules in gas-phase. Working equations are reported for both linear (i.e., equation-of-motion) and non-linear
parametrizations of the coupled-cluster wavefunction response. A simple scheme to
compute non-resonant X-ray emission spectra is also proposed. Illustrative results are
presented for water.