DVR1D: programs for mixed pointwise/basis set calculation of ro-vibrational spectra
Description
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: DVR1D Catalogue Id: ACNC_v1_0 Nature of problem DVR1D calculates the bound vibrational levels of a triatomic system using body-fixed coordinates (either Jacobi or Radau) [1]. Versions of this program held in the CPC repository in Mendeley Data acnc_v1_0; DVR1D; 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)