MADWAVE3: A quantum time dependent wave packet code for nonadiabatic state-to-state reaction dynamics of triatomic systems

This program allows the calculation of state-to-state probabilities for inelastic and reactive collisions, as well as photodissociation processes, over one or multiple coupled diabatic electronic states. The code is highly parallelized using MPI and OpenMP.

The execution requires the potential energy surfaces of the different electronic states involved, as well as the transition dipole moments for photodissociation processes. The formalism underlying the code is presented in section 2, together with the modular structure of the code. This is followed by the installation procedures and a comprehensive list and explanation of the parameters that control the code, organized within their respective namelists.