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

Rasmus Faber, Sonia Coriani*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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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.
Original languageEnglish
JournalJournal of Chemical Theory and Computation
Volume15
Issue number1
Pages (from-to)520-528
Number of pages9
ISSN1549-9618
DOIs
Publication statusPublished - 2019

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