NATIONAL RESOURCE FOR COMPUTATION IN CHEMISTRY (NRCC) SOFTWARE FOR COMPUTATION SPECTROSCOPY

Abstract

A large body of state-of-the-art software is currently being installed at the NRCC for doing accurate calculations of the electronic properties of atoms and molecules. The use of these programs for the calculation of various quantities of spectroscopic interest, such as absolute and relative term values, transition probabilities, potential energy curves, Franck-Condon factors, etc., will be discussed with special reference to atoms and small molecules.