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

preprint
submitted on 22.10.2018 and posted on 23.10.2018 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.

Funding

Independent Research Fund Denmark: DFF-Forskningsprojekt2 grant no. 7014-00258B

History

Email Address of Submitting Author

rfaber@kemi.dtu.dk

Institution

Department of Chemistry, Technical University of Denmark

Country

Denmark

ORCID For Submitting Author

0000-0001-8524-0684

Declaration of Conflict of Interest

no conflict of interest

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