  In this article, we propose general criteria to construct optimal atomic
centered basis sets in quantum chemistry. We focus in particular on two
criteria, one based on the ground-state one-body density matrix of the system
and the other based on the ground-state energy. The performance of these two
criteria are then numerically tested and compared on a parametrized eigenvalue
problem, which corresponds to a one-dimensional toy version of the ground-state
dissociation of a diatomic molecule.
