On the accuracy of retinal protonated Schiff base models

31 Jan 2018 Park Jae Woo Shiozaki Toru

We investigate the molecular geometries of the ground state and the minimal energy conical intersections (MECIs) between the ground and first excited states of the models for the retinal protonated Schiff base in the gas phase using the extended multistate complete active space second-order perturbation theory (XMS-CASPT2). The biggest model in this work is the rhodopsin chromophore truncated between the {\epsilon} and {\delta} carbon atoms, which consists of 54 atoms and 12-orbital {\pi} conjugation... (read more)

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