Papers › On basis set optimisation in quantum chemistry
On basis set optimisation in quantum chemistry
Eric Cancès, Geneviève Dusson, Gaspard Kemlin, Laurent Vidal
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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.
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