DVR3D: for the fully pointwise calculation of ro-vibrational spectra of triatomic molecules

Abstract The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy, and where necessary, dipole surfaces must be provided. The programs use an exact (within the Born-Oppenheimer approximation) Hamiltonian, offer a choice of Jacobi or Radau internal coordinates and several body-fixed axes. Rotationally excited states are treated using an efficient two-step algorithm. The programs use... Title of program: ROTLEV3B Catalogue Id: ADAM_v1_0 Nature of problem ROTLEV3B performs the second step in a two-step variational calculation [1] for the bound ro-vibrational levels of a triatomic system represented symmetrised Radau coordinates using a bisector embedding [2]. Versions of this program held in the CPC repository in Mendeley Data adam_v1_0; ROTLEV3B; 10.1016/0010-4655(94)00139-S adam_v2_0; ROTLEV3B; 10.1016/j.cpc.2003.10.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)