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WIREs Comput Mol Sci
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Newton‐X: a surface‐hopping program for nonadiabatic molecular dynamics

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The Newton‐X program is a general‐purpose program package for excited‐state molecular dynamics, including nonadiabatic methods. Its modular design allows Newton‐X to be easily linked to any quantum‐chemistry package that can provide excited‐state energy gradients. At the current version, Newton‐X can perform nonadiabatic dynamics using Columbus, Turbomole, Gaussian, and Gamess program packages with multireference configuration interaction, multiconfigurational self‐consistent field, time‐dependent density functional theory, and other methods. Nonadiabatic dynamics simulations with a hybrid combination of methods, such as Quantum‐Mechanics/Molecular‐Mechanics, are also possible. Moreover, Newton‐X can be used for the simulation of absorption and emission spectra. The code is distributed free of charge for noncommercial and nonprofit uses at www.newtonx.org. WIREs Comput Mol Sci 2014, 4:26–33. doi: 10.1002/wcms.1158 This article is categorized under: Software > Quantum Chemistry Software > Simulation Methods
Schematic illustration of the surface hopping dynamics. Two trajectories sharing the same initial conditions may have different fates because of the stochastic nature of the method.
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Basic structure of files and directories for a dynamics simulation. The inset shows an example for quantum‐mechanics/ molecular‐mechanics simulations using Columbus and Tinker.
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