DVR1D - PROGRAMS FOR MIXED POINTWISE BASIS SET CALCULATION OF RO-VIBRATIONAL SPECTRA

DVR1D calculates vibrational energy levels and wavefunctions for triat omic molecules in either scattering (Jacobi) or Radau coordinates for a given potential. The program uses a discrete variable representation (DVR) for the angular coordinate and a choice of basis functions for the radial coordinates. The program is particularly appropriate for hi gh lying vibrational states. The accompanying program ROTLEV2 is drive n by DVR1D and calculates rotationally excited states of AB2 molecules such as water using Radau coordinates and a ''bisector'' axis embeddi ng which properly reflects the symmetry of the system. DVR1D can also drive ROTLEVD, DIPOLE and hence SPECTRA from the TRIATOM program suite (Tennyson et al., Comput. Phys. Commun., previous article).