A package for
Newtonian dynamics close to the crossing seam
What is NX?
NX is a general-purpose program package for excited-state molecular dynamics, including
methods (Trajectory Surface Hopping).
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 (2.0)
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) program packages.
NX 2.0 can also compute Dyson orbitals and simulate steady and time-resolved photoelectron spectra (TDDFT with GAUSSIAN and with an optional interface to ezDyson).