Excited state processes such as photochemical reactions and radiationless decay involve at least two Born-Oppenheimer potential energy surfaces, and thus require non-adiabatic methods. This work utilizes a Tully's Fewest Switches Surface Hopping (FSSH) algorithm within TDDFT for <i>ab initio</i> non-adiabatic molecular dynamics (NAMD). A new spin-symmetry breaking method is implemented in the quantum-chemical simulation software suite, Turbomole. Effectiveness of the method is demonstrated via a benchmarking study, in which radical intermediates and products are shown to contribute significantly to the photochemistry of small organic molecules.

Non-adiabatic molecular dynamics with spin-symmetry breaking for describing photochemistry of small organic molecules

251st National Meeting (2016)

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