Use of Gaussian Functions in the Calculation of Wavefunctions for Small Molecules. I. Preliminary Investigations

Abstract

The results are reported of calculations on H, H2, He, Be, N, and NH in bases of Gaussian elementary atomic orbital functions. Such functions, though physically less satisfactory than the customary Slater exponential functions, have the advantage that all integrals can be evaluated exactly by closed analytical formulas. Some progress has been made with the problem of choosing the orbital parameters for bases of limited size. Predictions of total energy are understandably poor but the values obtained for bond length and binding energy are encouraging.