Distributed Gaussian basis sets: description of the Hartree-Fock ground state energies of N2, CO and BF using s- and p-type Gaussian functions

Abstract

The ground state Hartree-Fock electronic energy for the nitrogen molecule is determined by using basis sets of distributed s- and p-type Gaussian functions and compared with the results of fully numerical (finite difference) Hartree-Fock calculations. Calculations are also reported for the ground states of the CO and BF molecules and a universal distributed Gaussian basis set established. A potential energy curve is calculated for the CO molecule and the calculation of energy derivatives is considered. The use of distributed basis sets of s and p Gaussian functions in the study of electron correlation effects using many-body perturbation theory is demonstrated.