Rotation-vibration calculations using massively parallel computers (Q1299635)

A parallel version of the discrete variable representation (DVR) is developed in order to calculate the rotation-vibration energy levels of three-atomic molecules. Parallel implementations of the DVR3D program suite [cf. \textit{J. Tennyson, J. R. Henderson} and \textit{H. G. Fulton}, Comput. Phys. Commun. 86, 175 (1995)] are presented. The new suite shows good scalability. Sample calculations are presented for water at its dissociation limit. The tests favour the use of iterative diagonalization procedures.