SEARCH Articles Figures Tables AB INITIO AND DENSITY-FUNCTIONAL TREATMENTS OF MOLECULES Ab Initio Calculations on Molecules containing Five or Six Atoms Ab initio and DFT Calculations on Diatomic Molecules Ab initio calculations, for molecules General AB Molecules Molecular Orbitals for n Bonding in AB Molecules Polyatomic molecules AB Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters