Design and implementation of a Grid application for direct calculations of reactive rates

A detailed description of a new hybrid computational machinery devoted to the semiclassical direct calculation of atom–diatom reaction rate coefficients implemented on the production computing Grid of European Grid Infrastructures is given. Related validation and performance tests are reported and discussed. State to state reactive scattering computational results obtained for the N + N2 atom–diatom system are compared with those obtained using a HPC cluster.