ABSTRACT
Parallel computing is one of the biggest challenge for quantum chemistry, as regard to the evolution of computational world: Hardware situation has improved dramatically following Moore’s law, efficient mathematical libraries are available, and standard parallel protocol exist and are actively improved (MPI). Development of codes based on parallel calculations in the vibrational spectroscopy field seems to be very promising as regards to the dimension of chemical systems that are available to model. The MPI message passing library was chosen for parallelisation, as this is currently the most portable parallelisation model and implementations are available for almost every computer on the market, as well as clusters of workstations or personal computers. Difficulty of such computations is not only the potential energy surface determination but also resolution of vibrational Schrodinger equation for which the number of vibrational states to take into account in a variational process increases drastically.
