SELF-CONSISTENT-FIELD CALCULATIONS USING 2-BODY DENSITY FUNCTIONALS FOR CORRELATION-ENERGY COMPONENT - II - SMALL MOLECULES

In part I of this series, self-consistent calculations using two-body density functionals for correlation energy were done and applied to at omic systems, giving very good results. We now apply the same scheme t o small molecules. The examples studied include diatomic (H-2, Li-2, B -2, C-2, N-2, O-2, F-2, HLi, HBe, HB, HF, and HCl) as well as polyatom ic (H2O, NH3, H2O2, and O-3) molecules at their ground states. The val ues reported for equilibrium geometries, atomization energies, vibrati onal frequencies, and dipole moments are compared with experimental an d other theoretical calculations, with good agreement in most cases. ( C) 1998 John Wiley & Sons, Inc.