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dc.contributor.authorHutcheson, Anders
dc.contributor.authorPaul, Alexander Christian
dc.contributor.authorMyhre, Rolf Heilemann
dc.contributor.authorKoch, Henrik
dc.contributor.authorHøyvik, Ida-Marie
dc.date.accessioned2023-11-29T11:03:59Z
dc.date.available2023-11-29T11:03:59Z
dc.date.created2021-08-06T10:47:39Z
dc.date.issued2021
dc.identifier.citationJournal of Computational Chemistry. 2021, 42 (20), 1419-1429.en_US
dc.identifier.issn0192-8651
dc.identifier.urihttps://hdl.handle.net/11250/3105199
dc.description.abstractn this article, we use two extensively studied systems, a retinal model system and azobenzene, to explore the use of coupled cluster models for describing ground and singlet excited state potential energy surfaces of photoswitchable systems. While not being suitable for describing nuclear dynamics of photoisomerization, coupled cluster models have useful attributes, such as the inclusion of dynamical correlation, their black box nature, and the systematic improvement offered by truncation level. Results for the studied systems show that when triple excitations (here through the CC3 model) are included, ground and excited state potential energy surfaces for isomerization paths may reliably be generated, also for states of doubly excited character. For ground state equilibrium cis- and transazobenzene, the molecular geometry and basis set is seen to significantly impact the vertical excitation energies for the implementations of coupled cluster models can therefore constitute valuable tools for investigating photoswitchable systems and can be used for preliminary black box studies to gather information before more complicated excited state dynamics approaches are pursued.en_US
dc.language.isoengen_US
dc.publisherJohn Wiley & Sons Ltden_US
dc.rightsNavngivelse-Ikkekommersiell 4.0 Internasjonal*
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/deed.no*
dc.titleDescribing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster modelsen_US
dc.title.alternativeDescribing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster modelsen_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionpublishedVersionen_US
dc.source.pagenumber1419-1429en_US
dc.source.volume42en_US
dc.source.journalJournal of Computational Chemistryen_US
dc.source.issue20en_US
dc.identifier.doi10.1002/jcc.26553
dc.identifier.cristin1924335
dc.relation.projectNorges forskningsråd: 263110en_US
dc.relation.projectNorges forskningsråd: 275506en_US
dc.relation.projectEC/H2020/765739en_US
cristin.ispublishedtrue
cristin.fulltextpostprint
cristin.qualitycode1


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