Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method

10 Jan 2019 Mai Sebastian Plasser Felix Pabst Mathias Neese Frank Köhn Andreas González Leticia

We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping including arbitrary couplings) dynamics method. The implementation is intended to enable computationally efficient, reliable, and easy-to-use nonadiabatic dynamics simulations of intersystem crossing in organic molecules... (read more)

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  • CHEMICAL PHYSICS