Analytic Self-Consistent Field Wavefunctions and Computed Properties for Homonuclear Diatomic Molecules

Abstract

The analytic and computational framework for Hartree—Fock—Roothaan calculations on homonuclear diatomic molecules is presented. Several approaches to calculating the wavefunction are sketched as well as methods of computing molecular properties from the wavefunction. Emphasis is given to the efficient organization of these calculations for existing digital computers. Typical results obtained through the application of the programs and techniques developed are presented for the fluorine molecule.