HERMITE-GAUSSIAN FUNCTIONS AS BASIS-SETS IN ABINITIO CALCULATIONS

Hermite-Gaussian (HG) functions were used as polarization functions in ab initio calculations in some small test molecules. Their properties, measured by the total energy, were investigated by their addition to the large basis sets which yield results near the Hartree-Fock limit. The performance of HG functions was assessed by comparison with results obtained by the Gaussian basis sets of the same size. It appears that HG functions are slightly superior if smaller basis sets of double-zeta or triple-zeta quality are employed. It is also noteworthy that the optimized non-linear parameters of the Gaussian polarization functions can be transferred to the HG counterparts without significant loss in accuracy.