2022
DOI: 10.26434/chemrxiv-2022-z1trp
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Accurate Spin-Orbit Coupling and Intersystem Crossing by Relativistic Mixed-Reference Spin-Flip (MRSF)-TDDFT

Abstract: Relativistic MRSF-TDDFT is developed considering the spin-orbit coupling (SOC) within the mean-field approximation. The resulting SOC-MRSF faithfully reproduces the experiments with very high accuracy, which is also consistent with the values by four-component (4c) relativistic CASSCF and 4c-CASPT2 in the spin-orbit-energy splitting calculations of the C, Si and Ge atoms. Even for the fifth-row element Sn, the SOC-MRSF yielded accurate splittings (~3% error). In the SOC calculations of the molecular 4-thiothym… Show more

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