DD-vMCG quantum dynamics on trans-PSB3 predicts full trans-cis twist at about 250-300 fs, delayed compared to AIMS and surface-hopping benchmarks, with CH stretches required for isomerisation in reduced models.
9,32,33 Its suitability forab initiocalculations involving the ground andfirst excited electronic states makes it an ideal benchmark system
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Delayed photoisomerisation of the trans-PSB3 retinal toy model using on-the-fly quantum dynamics
DD-vMCG quantum dynamics on trans-PSB3 predicts full trans-cis twist at about 250-300 fs, delayed compared to AIMS and surface-hopping benchmarks, with CH stretches required for isomerisation in reduced models.