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dc.contributor.authorBeerepoot, Maarten T. P.
dc.contributor.authorFriese, Daniel Henrik
dc.contributor.authorList, Nanna Holmgaard
dc.contributor.authorKongsted, Jacob
dc.contributor.authorRuud, Kenneth
dc.date.accessioned2016-03-10T10:38:31Z
dc.date.available2016-03-10T10:38:31Z
dc.date.issued2015-06-25
dc.description.abstractWe investigate the performance of CC2 and TDDFT/CAM-B3LYP for the calculation of two-photon absorption (TPA) strengths and cross sections and contrast our results to a recent coupled cluster equation-of-motion (EOM-EE-CCSD) benchmark study [K. D. Nanda and A. I. Krylov, J. Chem. Phys., 2015, 142, 064118]. In particular, we investigate whether CC2 TPA strengths are significantly overestimated compared to higher-level coupled-cluster calculations for fluorescent protein chromophores. Our conclusion is that CC2 TPA strengths are only slightly overestimated compared to the reference EOM-EE-CCSD results and that previously published overestimated cross sections are a result of inconsistencies in the conversion of the TPA strengths to macroscopic units. TDDFT/CAM-B3LYP TPA strengths, on the other hand, are found to be 1.5 to 3 times smaller than the coupled-cluster reference for the molecular systems considered. The unsatisfactory performance of TDDFT/CAM-B3LYP can be linked to an underestimation of excited-state dipole moments predicted by TDDFT/CAM-B3LYP.en_US
dc.descriptionPublished version. Source at <a href=http://doi.org/10.1039/c5cp03241e>http://doi.org/10.1039/c5cp03241e</a>. License – <a href= https://creativecommons.org/licenses/by-nc-sa/3.0/>CC-BY-NC 3.0</a>.en_US
dc.identifier.citationPhysical Chemistry, Chemical Physics - PCCP 2015, 17(29):19306-19314en_US
dc.identifier.cristinIDFRIDAID 1277853
dc.identifier.doi10.1039/c5cp03241e
dc.identifier.issn1463-9076
dc.identifier.urihttps://hdl.handle.net/10037/8833
dc.identifier.urnURN:NBN:no-uit_munin_8406
dc.language.isoengen_US
dc.publisherRoyal Society of Chemistryen_US
dc.relation.projectIDNorges forskningsråd: 179568en_US
dc.relation.projectIDEU: 279619en_US
dc.relation.projectIDNotur/NorStore: NN4654Ken_US
dc.rights.accessRightsopenAccess
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.titleBenchmarking two-photon absorption cross sections: performance of CC2 and CAM-B3LYPen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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