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Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges

dc.contributor.authorFaber, Rasmus
dc.contributor.authorKjønstad, Eirik Fadum
dc.contributor.authorKoch, Henrik
dc.contributor.authorCoriani, Sonia
dc.date.accessioned2020-01-22T09:53:55Z
dc.date.available2020-01-22T09:53:55Z
dc.date.created2019-12-31T13:10:08Z
dc.date.issued2019
dc.identifier.citationJournal of Chemical Physics. 2019, 151 (14), 144107-1-144107-10.nb_NO
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/11250/2637429
dc.description.abstractWe present an equation of motion coupled cluster singles and doubles approach for computing transient absorption spectra from a triplet excited state. The implementation determines the left and right excitation vectors by explicitly spin-adapting the triplet excitation space. As an illustrative application, we compute transient state X-ray absorption spectra at the carbon and oxygen K-edges for the acetylacetone molecule.nb_NO
dc.language.isoengnb_NO
dc.publisherAIP Publishing, American Institute of Physicsnb_NO
dc.titleSpin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edgesnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionacceptedVersionnb_NO
dc.source.pagenumber144107-1-144107-10nb_NO
dc.source.volume151nb_NO
dc.source.journalJournal of Chemical Physicsnb_NO
dc.source.issue14nb_NO
dc.identifier.doi10.1063/1.5112164
dc.identifier.cristin1764551
dc.description.localcodeThis is the authors’ accepted and refereed manuscript to the article. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Journal of Chemical Physics 151, 144107 (2019) and may be found at https://doi.org/10.1063/1.5112164.nb_NO
cristin.unitcode194,66,25,0
cristin.unitnameInstitutt for kjemi
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode1


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