Bound and quasi-bound rotation-vibrational states using massively parallel computers Original Research Article

The parallel program suite PDVR3D calculates the rotation-vibration energy levels of triatomic molecules, up to the dissociation limit, using either Radau or Jacobi co-ordinates in a Discrete Variable Representation (DVR). The algorithm used to achieve a parallel version of this code, which has been substantially improved, and the performance of the codes is discussed. An extension of PDVR3D to the study of resonant (quasi-bound) states of the triatomic molecules is presented.