TCBG Seminar

CASSCF/CASPT2 Computations in Photobiology

Professor Massimo Olivucci
Dipartimento di Chimica
Universita di Siena
Siena, Italy


Monday, September 15, 2003
3:00 pm (CT)
3269 Beckman Institute


In this lecture we will discuss the results of the application of the CASSCF//CASPT2 computational strategy (CASSCF for equilibrium structure and reaction coordinate computations and CASPT2 for the energetics) to the investigation of different aspects of the photoisomerization of biological chromophores. Emphasis will be given to the study of the reaction coordinate driving the photoisomerization of the retinal protonated Schiff base of Rhodopsin proteins which is relevant for vision [1,2]. The analysis of this reaction coordinate will involve both mechanistic (the general problem of the photoisomerization catalysis) as well as theoretical (the relationship between the intersection space and the reaction coordinate) aspects of the problem that have emerged in recent studies

Tea and coffee will be served in R3151 Beckman Institute at 2:15pm.

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