Newton-X: a surface-hopping program for nonadiabatic molecular dynamics
作者： Mario Barbatti , Matthias Ruckenbauer , Felix Plasser , Jiri Pittner , Giovanni Granucci
DOI: 10.1002/WCMS.1158
关键词: Molecular dynamics 、 Statistical physics 、 Computer science 、 Multireference configuration interaction 、 Gaussian 、 Charge (physics) 、 Surface hopping 、 GAMESS 、 Density functional theory 、 Quantum mechanics 、 Field (physics)
摘要: The Newton-X program is a general-purpose package for excited-state molecular dynamics, including nonadiabatic methods. Its modular design allows to be easily linked any quantum-chemistry that can provide energy gradients. At the current version, perform dynamics using Columbus, Turbomole, Gaussian, and Gamess packages with multireference configuration interaction, multiconfigurational self-consistent field, time-dependent density functional theory, other Nonadiabatic simulations hybrid combination of methods, such as Quantum-Mechanics/Molecular-Mechanics, are also possible. Moreover, used simulation absorption emission spectra. code distributed free charge noncommercial nonprofit uses at www.newtonx.org. WIREs Comput Mol Sci 2014, 4:26–33. doi: 10.1002/wcms.1158 The authors have declared no conflicts interest in relation this article. For further resources related article, please visit website.
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