DVR3D: programs for fully pointwise calculation of vibrational spectra

Published: 1 January 1993| Version 1 | DOI: 10.17632/f65r8nvjmv.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: DIPJ0DVR Catalogue Id: ACNF_v1_0 Nature of problem DIPJ0DVR calculates the vibrational band intensities between eigenstates calculated using the DVR method. Versions of this program held in the CPC repository in Mendeley Data acnf_v1_0; DIPJ0DVR; 10.1016/0010-4655(93)90050-M This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics