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

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Barbatti,  M.
Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Barbatti, M., Ruckenbauer, M., Plasser, F., Pittner, J., Granucci, G., Persico, M., et al. (2014). Newton-X: a surface-hopping program for nonadiabatic molecular dynamics. WIREs Computational Molecular Science, 4(1), 26-33. doi:10.1002/wcms.1158.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-F48F-C
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.