Gaussian basis sets for isoelectronic series of the atoms He to Ne Original Research Article

The generator coordinate Hartree–Fock method is used to generate adapted Gaussian basis sets for the neutral and first 20 cations members of the isoelectronic series of each ground state atom from He to Ne. Our total energy values are compared with those obtained with basis sets of fully-optimized Slater-type functions and with numerical Hartree–Fock calculations. Beside this, we also compare ionization potentials here calculated with the corresponding experimental values.