Newton-X: A surface-hopping program for nonadiabatic molecular dynamics

Mario Barbatti, Matthias Ruckenbauer, Felix Plasser, Jiri Pittner, Giovanni Granucci, Maurizio Persico, Hans Lischka

Research output: Contribution to journalArticlepeer-review

252 Scopus citations

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.

Original languageEnglish
Pages (from-to)26-33
Number of pages8
JournalWiley Interdisciplinary Reviews: Computational Molecular Science
Volume4
Issue number1
DOIs
StatePublished - Jan 2014

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