AB-INITIO NONRELATIVISTIC AND RELATIVISTIC HARTREE-FOCK CALCULATIONS FOR BOTH CLOSED-SHELL AND OPEN-SHELL MOLECULES USING GTO BASIS

Abstract

Computer programs for ab-initio Hartree-Fock and Dirac-Fock calculations on closed- and open-shell atoms and molecules have been indigenously developed. Sample results of high quality are given for Li, Be, LiH and Be-2. As a byproduct of the elusive bound-state structure of Be-2 is clearly indicated.