DVR1D: programs for mixed pointwise/basis set calculation of ro-vibrational spectra

Published: 1 January 1993| Version 1 | DOI: 10.17632/bmm7rnyvbf.1
James R. Henderson, Jonathan Tennyson


Abstract DVR1D calculates vibrational energy levels and wavefunctions for triatomic 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 high lying vibrational states. The accompanying program ROTLEV2 is driven by DVR1D and calculates rotationally excited states of AB ... Title of program: ROTLEV2 Catalogue Id: ACND_v1_0 Nature of problem ROTLEV2 performs the second step in a two-step variational calculation for the bound ro-vibrational levels of an AB2 molecule using Radau coordinates [1]. Versions of this program held in the CPC repository in Mendeley Data acnd_v1_0; ROTLEV2; 10.1016/0010-4655(93)90049-I This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics