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

0423992 - ÚFCH JH 2015 RIV US eng J - Článek v odborném periodiku
Barbatti, M. - Ruckenbauer, M. - Plasser, F. - Pittner, Jiří - Granucci, G. - Persico, M. - Lischka, H.
Newton-X: a surface-hopping program for nonadiabatic molecular dynamics.
Wiley Interdisciplinary Reviews - Computational Molecular Science. Roč. 4, č. 1 (2014), s. 26-33. ISSN 1759-0876. E-ISSN 1759-0884
Grant CEP: GA ČR(CZ) GAP208/12/0559
Institucionální podpora: RVO:61388955
Klíčová slova: Absorption and emission spectra * Excited-state energy * Multi reference configuration interactions
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 11.885, rok: 2014

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.
Trvalý link: http://hdl.handle.net/11104/0230264