Molecular calculations using spherical gaussian orbitals. Part 1.—Optimisation of the atomic parameters for the first-row atoms

Abstract

A new approach to the use of spherical gaussian orbitals in LCAO MO SCF calculations is presented. Their role in atomic and molecular calculations is outlined and the optimised parameters for the first-row atoms, obtained from large basis set calculations, are tabulated. The energy and some properties of ammonia are calculated using a variety of basis sets. It is found that the larger basis sets give reasonable total energy values whilst all the basis sets afford good agreement between the calculated and experimental properties.