DVR3D: programs for fully pointwise calculation of vibrational spectra

Published: 1 January 1993| Version 1 | DOI: 10.17632/gz688t3rsd.1
James R. Henderson, C. Ruth Le Sueur, Jonathan Tennyson


Abstract DVR3D calculates rotationless (J=0) vibrational energy levels and wavefunctions for triatomic systems using scattering (Jacobi) coordinates, or optionally unsymmetrised Radau coordinates, for a given potential energy surface. The program uses a discrete variable representation (DVR) based on Gauss-Legendre and Gauss-Laguerre quadrature for all 3 internal coordinates and thus yields a fully pointwise representation of the wavefunctions. Successive diagonalisation and truncation is implemented ... Title of program: DVR3D Catalogue Id: ACNE_v1_0 Nature of problem DVR3D calculates the bound vibrational or Coriolis decoupled ro- vibrational states of a triatomic system in body-fixed Jacobi (scattering) or Radau coordinates coordinates [1]. Versions of this program held in the CPC repository in Mendeley Data acne_v1_0; DVR3D; 10.1016/0010-4655(93)90050-M acne_v2_0; DVR3DRJ; 10.1016/0010-4655(94)00139-S acne_v3_0; DVR3DRJZ; 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)



Physical Chemistry, Molecular Physics, Computational Physics