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dc.contributor.authorSchnack-Petersen, Anna Kristina
dc.contributor.authorMoitra, Torsha
dc.contributor.authorFolkestad, Sarai Dery
dc.contributor.authorCoriani, Sonia
dc.date.accessioned2024-03-20T13:59:44Z
dc.date.available2024-03-20T13:59:44Z
dc.date.issued2023-02-10
dc.description.abstractWe present an implementation of a damped response framework for calculating resonant inelastic X-ray scattering (RIXS) at the equation-of-motion coupled-cluster singles and doubles (CCSD) and second-order approximate coupled-cluster singles and doubles (CC2) levels of theory in the open-source program eT. This framework lays the foundation for future extension to higher excitation methods (notably, the coupled-cluster singles and doubles with perturbative triples, CC3) and to multilevel approaches. Our implementation adopts a fully relaxed ground state and different variants of the core–valence separation projection technique to address convergence issues. Illustrative results are compared with those obtained within the frozen-core core–valence separated approach, available in Q-Chem, as well as with experiment. The performance of the CC2 method is evaluated in comparison with that of CCSD. It is found that, while the CC2 method is noticeably inferior to CCSD for X-ray absorption spectra, the quality of the CC2 RIXS spectra is often comparable to that of the CCSD level of theory, when the same valence excited states are probed. Finally, we present preliminary RIXS results for a solvated molecule in aqueous solution.en_US
dc.identifier.citationSchnack-Petersen, Moitra, Folkestad, Coriani. New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering. Journal of Physical Chemistry A. 2023;127(7):1775-1793en_US
dc.identifier.cristinIDFRIDAID 2131792
dc.identifier.doi10.1021/acs.jpca.2c08181
dc.identifier.issn1089-5639
dc.identifier.issn1520-5215
dc.identifier.urihttps://hdl.handle.net/10037/33203
dc.language.isoengen_US
dc.publisherACS Publicationsen_US
dc.relation.journalJournal of Physical Chemistry A
dc.relation.projectIDNorges forskningsråd: 262695en_US
dc.relation.projectIDNorges forskningsråd: 275506en_US
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2023 The Author(s)en_US
dc.titleNew Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scatteringen_US
dc.type.versionacceptedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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