A program suite for the calculation of ro-vibrational spectra of triatomic molecules

Published: 1 January 1989| Version 1 | DOI: 10.17632/dhmvj5yngk.1
Jonathan Tennyson, Steven Miller


Abstract A program suite for the calculation of ro-vibrational eigenfunctions of triatomic molecules is presented. The suite enables first principles calculations - starting from a set of basis functions and electronic potential energy and dipole surfaces - of the energy levels, transition frequencies and synthetic stick spectra to be made. The suite is based around the main driver program TRIATOM. This has been improved, to make more efficient use of vector processors and available memory, and genera... Title of program: SELECT Catalogue Id: ABJX_v1_0 Nature of problem SELECT selects basis sets for TRIATOM. Versions of this program held in the CPC repository in Mendeley Data abjx_v1_0; SELECT; 10.1016/0010-4655(89)90074-X abjx_v2_0; SELECT; 10.1016/0010-4655(93)90048-H This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics