Newton‐ X : a surface‐hopping program for nonadiabatic molecular dynamics

The N ewton‐ X program is a general‐purpose program package for excited‐state molecular dynamics, including nonadiabatic methods. Its modular design allows N ewton‐ X to be easily linked to any quantum‐chemistry package that can provide excited‐state energy gradients. At the current version, N ewton‐ X can perform nonadiabatic dynamics using C olumbus, T urbomole, G aussian, and G amess 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, N ewton‐ 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