Self-consistent field calculations using two-body density functionals for correlation energy component: II. Small molecules

Abstract

In part I of this series, self-consistent calculations using two-body density functionals for correlation energy were done and applied to atomic systems, giving very good results. We now apply the same scheme to small molecules. The examples studied include diatomic (H2, Li2, B2, C2, N2, O2, F2, HLi, HBe, HB, HF, and HCl) as well as polyatomic (H2O, NH3, H2O2, and O3) molecules at their ground states. The values reported for equilibrium geometries, atomization energies, vibrational frequencies, and dipole moments are compared with experimental and other theoretical calculations, with good agreement in most cases. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1899–1908, 1998