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Nuclear ensemble approaches capture explicit environmental effects, Franck\u2013Condon methods capture vibronic effects, and recently introduced ensemble-Franck\u2013Condon approaches combine the advantages of both methods. In this study, we present and analyze simulated absorption and fluorescence spectra generated with combined ensemble-Franck\u2013Condon approaches for three chromophore\u2013solvent systems and compare them to standard ensemble and Franck\u2013Condon spectra, as well as to the experiment. Employing configurations obtained from ground and excited state ab\u00a0initio molecular dynamics, three combined ensemble-Franck\u2013Condon approaches are directly compared to each other to assess the accuracy and relative computational time. We find that the approach employing an average finite-temperature Franck\u2013Condon line shape generates spectra nearly identical to the direct summation of an ensemble of Franck\u2013Condon spectra at one-fourth of the computational cost. We analyze how the spectral simulation method, as well as the level of electronic structure theory, affects spectral line shapes and associated Stokes shifts for 7-nitrobenz-2-oxa-1,3-diazol-4-yl and Nile red in dimethyl sulfoxide and 7-methoxy coumarin-4-acetic acid in methanol. For the first time, our studies show the capability of combined ensemble-Franck\u2013Condon methods for both absorption and fluorescence spectroscopy and provide a powerful tool for simulating linear optical spectra.<\/jats:p>","DOI":"10.1063\/5.0217080","type":"journal-article","created":{"date-parts":[[2024,7,30]],"date-time":"2024-07-30T05:40:43Z","timestamp":1722318043000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":12,"title":["Calculating absorption and fluorescence spectra for chromophores in solution with ensemble Franck\u2013Condon methods"],"prefix":"10.1063","volume":"161","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8313-1393","authenticated-orcid":false,"given":"Ajay","family":"Khanna","sequence":"first","affiliation":[{"name":"Chemistry and Biochemistry, University of California Merced 1 , Merced, California 95343, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0159-8940","authenticated-orcid":false,"given":"Sapana V.","family":"Shedge","sequence":"additional","affiliation":[{"name":"Chemistry and Biochemistry, University of California Merced 1 , Merced, California 95343, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6960-756X","authenticated-orcid":false,"given":"Tim J.","family":"Zuehlsdorff","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Oregon State University 2 , Corvallis, Oregon 97331, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4905-9113","authenticated-orcid":false,"given":"Christine M.","family":"Isborn","sequence":"additional","affiliation":[{"name":"Chemistry and Biochemistry, University of California Merced 1 , Merced, California 95343, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2024,7,30]]},"reference":[{"key":"2024073009400578800_c1","doi-asserted-by":"publisher","first-page":"536","DOI":"10.1039\/tf9262100536","article-title":"Elementary processes of photochemical reactions","volume":"21","year":"1926","journal-title":"Trans. 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