Ab-initio nonrelativistic and relativistic Hartree-Fock calculations for both closed- and open-shell molecules using GTO basis

Abstract

Computer programs forab-initio Hartree-Fock and Dirac-Hartree-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 Be2. As a byproduct of these calculations the importance of considering relativistic effects in the investigation of the elusive bound-state structure of Be2 is clearly indicated.