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Optically induced excited state transitions are of particular interest, which require tuned EMF to drive population transfer to and from the specific state(s) of interest. Intersystem crossing, or spin-flip, may be driven through shaped EMF or laser pulses. These transitions can result in long-lived \u201cspin-trapped\u201d excited states, which are especially useful for materials requiring charge separation or protracted excited state lifetimes. Time-dependent configuration interaction (TDCI) is unique among RT methods in that it may be implemented in a basis of eigenstates, allowing for rapid propagation of the time-dependent Schr\u00f6dinger equation. The recent spin\u2013orbit TDCI (TD-SOCI) enables a real-time description of spin-flip dynamics in an arbitrary EMF and, therefore, provides an ideal framework for rational pulse design. The present study explores the mechanism of multiple spin-flip pathways for a model transition metal complex, FeCO, using shaped pulses designed to drive controlled intersystem crossing and charge transfer. These results show that extremely tunable excited state dynamics can be achieved by considering the dipole transition matrix elements between the states of interest.<\/jats:p>","DOI":"10.1063\/5.0173529","type":"journal-article","created":{"date-parts":[[2023,11,28]],"date-time":"2023-11-28T10:57:30Z","timestamp":1701169050000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":5,"title":["Tailoring light-induced charge transfer and intersystem crossing in FeCO using time-dependent spin\u2013orbit configuration interaction"],"prefix":"10.1063","volume":"159","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6319-0751","authenticated-orcid":false,"given":"Benjamin G.","family":"Peyton","sequence":"first","affiliation":[{"name":"Department of Chemistry, Michigan State University , East Lansing, Michigan 48824, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zachary J.","family":"Stewart","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Michigan State University , East Lansing, Michigan 48824, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4287-6997","authenticated-orcid":false,"given":"Jared D.","family":"Weidman","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Michigan State University , East Lansing, Michigan 48824, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9500-1628","authenticated-orcid":false,"given":"Angela K.","family":"Wilson","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Michigan State University , East Lansing, Michigan 48824, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2023,11,28]]},"reference":[{"key":"2024021219253868500_c1","doi-asserted-by":"publisher","first-page":"484","DOI":"10.1126\/science.aav9104","article-title":"Electronic structure in the transition metal block and its implications for light harvesting","volume":"363","year":"2019","journal-title":"Science"},{"key":"2024021219253868500_c2","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/0009-2614(84)80403-0","article-title":"Light-induced excited spin state trapping in a transition-metal complex: The hexa-1-propyltetrazole-iron (II) tetrafluoroborate spin-crossover system","volume":"105","year":"1984","journal-title":"Chem. 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