TDDFT-optimized S1 and T1 geometries yield adiabatic 0-0 energies with MAE below 0.1 eV versus experiment, while UKS and ssUKS geometries give comparable accuracy and S1-T1 gaps show robustness due to error cancellation.
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Assessing excited-state geometry optimization strategies for adiabatic photophysical energies
TDDFT-optimized S1 and T1 geometries yield adiabatic 0-0 energies with MAE below 0.1 eV versus experiment, while UKS and ssUKS geometries give comparable accuracy and S1-T1 gaps show robustness due to error cancellation.