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Article Dans Une Revue International Journal of Quantum Chemistry Année : 2021

Minimum atomic parameter basis sets for elements 1–54 in a Hartree–Fock setting

Résumé

Basis sets featuring single-exponent radial functions for each of the nℓ subshells and orthogonality of the radial parts for different values of n within the same ℓ have been generated for elements 1–54 of the periodic table, by minimizing the total energy for different spectroscopic states. The derived basis sets can be fairly dubbed as MAP (minimal atomic parameter/Moscow–Aachen–Paris) basis sets. We show that fundamental properties (total energy, radial expectation values, node positions, etc.) of the generated MAP orbital sets are astonishingly close to those obtained with much larger basis sets known in the literature, without numerical inconsistencies. The obtained exponents follow simple relations with respect to the nuclear charge Z.

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Dates et versions

hal-04051922 , version 1 (30-03-2023)

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Peter Reinhardt, Ilya Popov, Andrei Tchougréeff. Minimum atomic parameter basis sets for elements 1–54 in a Hartree–Fock setting. International Journal of Quantum Chemistry, 2021, 121 (16), pp.e26687. ⟨10.1002/qua.26687⟩. ⟨hal-04051922⟩
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