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

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.

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Barbatti, M.1, Autor           
Ruckenbauer, Matthias2, Autor
Plasser, Felix3, Autor
Pittner, Jiri4, Autor
Granucci, Giovanni5, Autor
Persico, Maurizio5, Autor
Lischka, Hans3, 6, Autor
Affiliations:
1Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445594              
2Institute for Physical and Theoretical Chemistry, Goethe-University Frankfurt, Frankfurt am Main, Germany, ou_persistent22              
3Institute for Theoretical Chemistry, University of Vienna, Vienna, Austria, ou_persistent22              
4J. Heyrovsk´y Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Czech Republic, ou_persistent22              
5Dipartimento di Chimica e Chimica Industriale, Universit `a di Pisa, Pisa, Italy, ou_persistent22              
6Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, TX, USA, ou_persistent22              

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 Zusammenfassung: 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.

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Sprache(n): eng - English
 Datum: 2013-06-132014
 Publikationsstatus: Erschienen
 Seiten: 8
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1002/wcms.1158
 Art des Abschluß: -

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Titel: WIREs Computational Molecular Science
  Kurztitel : WIREs Comput. Mol. Sci.
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Weinheim : Wiley Online Library
Seiten: 8 Band / Heft: 4 (1) Artikelnummer: - Start- / Endseite: 26 - 33 Identifikator: ISSN: 1759-0884
CoNE: https://pure.mpg.de/cone/journals/resource/1759-0884