Many-Center Wavefunctions for the Hydrogen Molecule and the Hydrogen Molecular Ion

Abstract

Many‐center wavefunctions for the hydrogen molecule and the hydrogen molecular ion are constructed using basis sets composed of either 1s orbitals or spherical Gaussians. Emphasis is placed on minimization of the total molecular energy with respect to all available nonlinear parameters. In the case of the s‐orbital basis, all the many‐center integrals are computed without resort to approximation techniques. It is concluded that the basis set of spherical Gaussians is superior to that of 1s orbitals and that further work with these functions may prove fruitful.