New vibration–rotation code for tetraatomic molecules exhibiting wide-amplitude motion: WAVR4

Abstract
A general computational method for the accurate calculation of rotationally and vibrationally excited states of tetraatomic molecules is developed. The resulting program is particularly appropriate for molecules executing wide-amplitude motions and isomerizations. The program offers a choice of coordinate systems based on Radau, Jacobi, diatom–diatom and orthogonal satellite vectors. The method includes all six vibrational dimensions plus three rotational dimensions. Vibration–rotation calcul...

Title of program: WAVR4
Catalogue Id: ADUN_v1_0

Nature of problem
WAVR4 calculates the bound ro-vibrational levels and wavefunctions of a tetraatomic system using body-fixed coordinates based on generalised orthogonal vectors.

Versions of this program held in the CPC repository in Mendeley Data
ADUN_v1_0; WAVR4; 10.1016/j.cpc.2004.07.005

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)