TY - JOUR
T1 - Newton-X
T2 - A surface-hopping program for nonadiabatic molecular dynamics
AU - Barbatti, Mario
AU - Ruckenbauer, Matthias
AU - Plasser, Felix
AU - Pittner, Jiri
AU - Granucci, Giovanni
AU - Persico, Maurizio
AU - Lischka, Hans
PY - 2014/1
Y1 - 2014/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84890798835&partnerID=8YFLogxK
U2 - 10.1002/wcms.1158
DO - 10.1002/wcms.1158
M3 - Article
AN - SCOPUS:84890798835
SN - 1759-0876
VL - 4
SP - 26
EP - 33
JO - Wiley Interdisciplinary Reviews: Computational Molecular Science
JF - Wiley Interdisciplinary Reviews: Computational Molecular Science
IS - 1
ER -