Newton‐<scp>X</scp>: a surface‐hopping program for nonadiabatic molecular dynamics

TLDR

Newton‑X is a general‑purpose package for excited‑state molecular dynamics, including nonadiabatic methods. Its modular design lets Newton‑X interface with any quantum‑chemistry package that supplies excited‑state gradients, enabling nonadiabatic dynamics with methods such as MRCI, CASSCF, TD‑DFT, and hybrid QM/MM, and also allowing absorption and emission spectrum simulations. The code is freely available for noncommercial and nonprofit use at www.newtonx.org (WIREs Comput Mol Sci 2014, 4:26–33, doi:10.1002/wcms.1158).

Abstract

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