We will discuss the application of on the fly� quantum nuclear dynamics using a CASSCF description of the extended conical intersection seam.  Some illustrative applications (eg. photochemical cis-trans isomerization of a cyanine  dye, photodissocation of formaldehyde and fulvene radiationless decay etc) will be presented that illustrate the efficacy of these procedures.

Non-adiabatic chemistry at the conical intersection seam studied with “on the fly” quantum dynamics

244th National Meeting (2012)

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