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For excited states of molecules containing heavy elements, spin\u2013orbit coupling (SOC) is important and needs to be included as well. An efficient approach is to include SOC perturbatively on top of a restricted open-shell Kohn\u2013Sham (ROKS) time-dependent density functional theory, which can be combined with the Tamm\u2013Dancoff approximation (TDA) to suppress numerical instabilities. We implemented and assessed the potential of such a ROKS-TDA-SOC method, also featuring the possibility of calculating transition dipole moments between states to allow for full spectrum simulation. Our study shows that the ROKS-TDA-SOC formalism yields a clear and easy-to-use method to obtain electronically excited states of open-shell molecules that are of moderate size and contain heavy elements.<\/jats:p>","DOI":"10.1063\/5.0226870","type":"journal-article","created":{"date-parts":[[2024,9,5]],"date-time":"2024-09-05T10:36:31Z","timestamp":1725532591000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":6,"title":["Restricted open-shell time-dependent density functional theory with perturbative spin\u2013orbit coupling"],"prefix":"10.1063","volume":"161","author":[{"ORCID":"https:\/\/orcid.org\/0009-0008-3007-4808","authenticated-orcid":false,"given":"Chima S.","family":"Chibueze","sequence":"first","affiliation":[{"name":"Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit , De Boelelaan 1108, 1081 HZ Amsterdam, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7748-6243","authenticated-orcid":false,"given":"Lucas","family":"Visscher","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit , De Boelelaan 1108, 1081 HZ Amsterdam, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2024,9,5]]},"reference":[{"key":"2024090510310629300_c1","doi-asserted-by":"publisher","first-page":"28","DOI":"10.1002\/cphc.201100200","article-title":"Progress and challenges in the calculation of electronic excited states","volume":"13","year":"2012","journal-title":"Chem. 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