Hartree–Fock-limit energies and structures with a few dozen distributed Gaussians

Fully variational energies and structures are obtained for the few-electron prototypical atomic and molecular systems H 2 + , H2, HHe+, H 3 + , Be, and LiH at the Hartree–Fock basis-set limit (HFL). The HFL computations are made possible by a global optimization technique employing analytic derivatives of the energy with respect to nuclear centers as well as to positions and exponents of Gaussian-type basis functions (GTF). The efficiency of the procedure presented means that the HFL structure and energy of few-electron systems can be obtained even with a few-dozen distributed s-type GTFs.