STUDY ON UNIVERSAL GAUSSIAN-BASIS SETS FOR 1ST-ROW ATOMS

Analysis of various optimum and non-optimum Gaussian basis sets for firstrow elements have indicated that with a minimum increase of the basis set size and without loss of accuracy of the calculated total energy, a single universal" Gaussian basis set may replace individually optimized Gaussian basis sets for a series of atoms. Such a universal Gaussian basis set may substantially reduce the computational work required for the calculation of molecular integrals in ab initio MO calculations. © 1979 Springer-Verlag."