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NEWTON-X


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OS: Linux

License: free of charge for non-commercial and non-profit uses.





A package for Newtonian dynamics close to the crossing seam

Surface hopping
NX is a general-purpose program package for excited-state molecular dynamics, including nonadiabatic methods (Tully's surface hopping).

Modularity
NX modular development allows it to be easily linked to any quantum chemistry package that can provide energy gradients and nonadiabatic coupling vectors.


Capabilities

Excited-state adiabatic dynamics
Dynamics on one (ground or excited state) Born-Oppenheimer surface.

Nonadiabatic dynamics
Dynamics on multiple Born-Oppenheimer surfaces using the Tully's fewest-switches surface hopping approach at MRCI, MCSCF, and TD-DFT levels.

Direct (on-the-fly) dynamics
Energies, gradients and non-adiabatic couplings are computed at each time step. It is not necessary to have pre-computed potential energy surfaces.

UV/Vis spectrum
Semiclassical simulation of absorption cross section (electronic spectra).

Making life easy
User-friendly input via nxinp program.
Management of multiple trajectories.
Outputs for graphical programs.
Tools for statistical analysis of results.

Interfaces
NX is interfaced to sevral quantum chemical packages, including COLUMBUS, TURBOMOLE, DFTB, GAUSSIAN and others. QM/MM surface-hopping dynamics simulations using TURBOMOLE or COLUMBUS for the QM part and TINKER for the MM part is available. NX can be easily extended to interface other quantum chemistry programs and to use analytical models as well.

http://www.univie.ac.at/newtonx/



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