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.
|Autori:||Barbatti M.; Ruckenbauer M.; Plasser F.; Pittner J.; Granucci G.; Persico M.; Lischka H.|
|Titolo:||Newton-X: a surface-hopping program for nonadiabatic molecular dynamics|
|Anno del prodotto:||2014|
|Digital Object Identifier (DOI):||10.1002/wcms.1158|
|Appare nelle tipologie:||1.1 Articolo in rivista|