Paper: Vibronic coupling constants

You can find our new paper “Interstate vibronic coupling constants between electronic excited states for complex molecules” that recently appeared in JCP. The purpose of this paper was the development of a method that allows to determine interstate vibronic coupling constants, which are a decisive ingredient for model Hamiltonians used in quantum dynamics. Our idea was to start with a method based on wavefunction overlaps that is commonly used for trajectory dynamics simulations and adapt it for the case of quantum dynamics.

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