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

Autor:	Peter Reinhardt, Andrei L. Tchougréeff, Ilya V. Popov
Rok vydání:	2021
Předmět:	Physics Basis (linear algebra) Orthogonality Simple (abstract algebra) Hartree–Fock method Node (circuits) Statistical physics Physical and Theoretical Chemistry Total energy Condensed Matter Physics Atomic and Molecular Physics and Optics Effective nuclear charge
Zdroj:	International Journal of Quantum Chemistry. 121
ISSN:	1097-461X 0020-7608
DOI:	10.1002/qua.26687
Popis:	Basis sets featuring single-exponent radial functions for each of the n subshells and orthogonality of the radial parts for dierent values of n within the same have been generated for elements 1 to 54 of the Periodic Table, by minimizing the total energy for dierent 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. Possible further applications, trends, and limitations are discussed.
Databáze:	OpenAIRE
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