Atomic effective potentials for starting molecular electronic structure calculations

Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for hydrogen through nobelium, for starting molecular electronic structure calculations by a simple diagonalization. For each element, all terms but one are optimized in an isolated-atom Hartree–Fock calculation, and the last one is parametrized on a set of molecules. This one-parameter-per-atom model gives a good starting guess for typical molecules and may be of interest even on its own.