Journal
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
Volume 4, Issue 1, Pages 26-33Publisher
WILEY
DOI: 10.1002/wcms.1158
Keywords
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Funding
- National Science Foundation of the USA [CHE-1213263]
- Robert A. Welch Foundation [D-0005]
- Grant Agency of the Czech Republic [208/12/0559]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1213263] Funding Source: National Science Foundation
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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. (C) 2013 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2014, 4:26-33. doi: 10.1002/wcms.1158 The authors have declared no conflicts of interest in relation to this article. For further resources related to this article, please visit the WIREs website.
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