The on-the-fly surface-hopping program system Newton-X: application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems

The great importance of ultrafast phenomena in photochemistry and photobiology has made dynamics simulations an essential methodology in these areas. In this work, we present the Newton-X program package containing a new implementation of a direct dynamics approach to perform adiabatic (Born–Oppenheimer) and nonadiabatic simulations. The nonadiabatic dynamics is based on Tully’s surface hopping approach. The program has been developed with the aim of (1) to create a flexible tool to be used in connection with a multitude of third-party electronic structure program packages and (2) to provide the most common options for excited-state dynamics simulations. Benchmark calculations on the nonadiabatic dynamics are presented for the methaniminium, butatriene and pentadieniminium cations. The simulation of UV absorption spectra is presented for the methaniminium cation and pyrazine.