Delayed photoisomerisation of the trans-PSB3 retinal toy model using on-the-fly quantum dynamics
- María Mallo, Susana Gómez-Carrascoa and Sandra Gómez
- Publication , Project partner , Project collaboration
We explore the trans–cis photoisomerisation process in a representative retinal protonated Schiff base known as trans-PSB3, employing the quantum dynamics method direct dynamics variational multiconfigurational Gaussian -DD-vMCG- in full dimensionality, i.e., 36 degrees of freedom on potential energy surfaces computed on-the-fly using the SA(2)-CAS(6,6)SCF electronic structure method with the 6-31G basis set…
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