ATOMDIAT — A program for calculating variationally exact ro-vibrational levels of “floppy” triatomics

Published: 1 January 1983| Version 1 | DOI: 10.17632/cmcd39j5zp.1
Jonathan Tennyson


Title of program: ATOMDIAT Catalogue Id: ACEN_v1_0 Nature of problem ATOMDIAT calculates the bound ro-vibrational levels of a triatomic system using body-fixed coordinates. The embedded coordinates are appropriate to atom-diatom systems and the diatom bondlength may be frozen. ADAPTATION SUMMARY: Vol:Year:Page 32:1984:109 "0001ATOMDIAT2" "ATOMDIAT2 and GENPOT: adaptations of ATOMDIAT for the ro-vibrational levels of any floppy triatomic using a general potential function." J. Tennyson ADAPTATION SUMMARY: Vol:Year:Page 32:1984:109 "0002GENPOT" " ... Note: adaptation instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ACEN_v1_0; ATOMDIAT; 10.1016/0010-4655(83)90010-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics