A package for Newtonian dynamics close to the crossing seam

What is NX?

Surface hopping
NX is a general-purpose program package for excited-state molecular dynamics, including nonadiabatic methods (Trajectory Surface Hopping).

Spectrum simulations
NX can be used to simulate absorption and emission spectra with the nuclear ensemble approach.

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

Documentation and Tutorial

Current version (2.2)
In the current version, NX can perform nonadiabatic dynamics using COLUMBUS (MRCI and MCSCF), TURBOMOLE (TDDFT, ADC(2), and CC2), GAUSSIAN (TD(U)DFT, TD(U)DFT/TDA, (U)CIS, and CASSCF), and GAMESS (MCSCF), BAGEL (CASPT2 and CASSCF), and DFTB+ (TD-DFTB) program packages, and with several analytical models.

NX 2.2 can also compute Dyson orbitals and simulate steady and time-resolved photoelectron spectra (TDDFT with GAUSSIAN and with an optional interface to ezDyson).


Docs v. 2.2

Tutorial v. 2.2

Docs v. 2.0

Tutorial v. 2.0


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Google Groups