NEWTON-X
 

NEWTON-X
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 non-adiabatic 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 non-adiabatic coupling vectors.

Documentation and Tutorial


Current version (1.1.3a)
In the current version, NX can perform dynamics using COLUMBUS, TURBOMOLE, GAUSSIAN, and DFTB program packages. 

Documentation

PDF

HTML

Tutorial

www.univie.ac.at/newtonx