Resonant Inelastic X-ray Scattering and Nonesonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response
1Department of Chemistry , Technical University of Denmark , Kemitorvet Building 207 , 2800 Kongens Lyngby , Denmark.
Journal of Chemical Theory and Computation
|November 27, 2018
Abstract:
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 nonlinear parametrizations of the coupled-cluster wave function response. A simple scheme to compute nonresonant X-ray Emission Spectra is also proposed. Illustrative results are presented for water.
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