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Multireference CASPT2 and CASSCF methods have been used to calculate vertical excitation energies and spin\u2013orbit couplings (SOCs), respectively, in a model (mono\u2010iodinated BODIPY) molecule to assess the applicability of the single\u2010reference second\u2010order algebraic diagrammatic construction, ADC(2), method to this and similar molecules. Subsequently, time\u2010dependent density functional theory (TD\u2010DFT), possibly within the Tamm\u2013Dancoff approximation (TDA), using several exchange\u2010correlation functionals has been tested on I\u2010BODIPY against ADC(2), both employing a basis set with a two\u2010component pseudopotential on the iodine atoms. Finally, the magnitudes of SOC between excited electronic states of all types found have thoroughly been discussed using the Slater\u2013Condon rules applied to an arbitrary one\u2010electron one\u2010center effective spin\u2013orbit Hamiltonian. The geometry dependence of SOCs between the lowest\u2010lying states has also been addressed. Based on these investigations, the TD\u2010DFT\/B3LYP and TD\u2010DFT(TDA)\/BHLYP approaches have been selected as the methods of choice for the subsequent nuclear ensemble approach absorption spectra simulations and mixed quantum\u2010classical trajectory surface hopping (TSH) molecular dynamics (MD) simulations, respectively. Two bright states in the visible spectrum of I\u2010BODIPY have been found, exhibiting a redshift of the main peak with respect to unsubstituted BODIPY caused by the iodine substituents. Excited\u2010state MD simulations including both non\u2010adiabatic effects and SOCs have been performed to investigate the relaxation processes in I\u2010BODIPY after its photoexcitation to the  state. The TSH MD simulations revealed that intersystem crossings occur on a time scale comparable to internal conversions and that after an initial phase of triplet population growth a \u201csaturation\u201d is reached where the ratio of the net triplet to singlet populations is about 4:1. The calculated triplet quantum yield of 0.85 is in qualitative agreement with the previously reported experimental singlet oxygen generation yield of 0.99  0.06.<\/jats:p>","DOI":"10.1002\/jcc.70026","type":"journal-article","created":{"date-parts":[[2025,3,11]],"date-time":"2025-03-11T16:31:01Z","timestamp":1741710661000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine\u2010Based BODIPY Photosensitizer"],"prefix":"10.1002","volume":"46","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1510-8626","authenticated-orcid":false,"given":"Mirza","family":"Wasif Baig","sequence":"first","affiliation":[{"name":"J. Heyrovsk\u00fd Institute of Physical Chemistry of the Czech Academy of Sciences  Prague 8 Czech Republic"},{"name":"Faculty of Science, Department of Physical and Macromolecular Chemistry Charles University  Prague 2 Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Marek","family":"Pederzoli","sequence":"additional","affiliation":[{"name":"J. Heyrovsk\u00fd Institute of Physical Chemistry of the Czech Academy of Sciences  Prague 8 Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mojm\u00edr","family":"K\u00fdvala","sequence":"additional","affiliation":[{"name":"Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences  Prague 6 Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ji\u0159\u00ed","family":"Pittner","sequence":"additional","affiliation":[{"name":"J. 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