Rotation-vibration calculations using massively parallel computers Original Research Article

Parallel implementations of the DVR3D program suite (J. Tennyson, J.R. Henderson, N.G. Fulton, Comput. Phys. Commun. 86 (1995) 175) are presented. These programs calculate the rotation-vibration energy levels of triatomic molecules using either Jacobi or Radau coordinates based on a Discrete Variable Representation (DVR). Sample calculations are presented for water at its dissociation limit.