Minimal Atomic Parameter (MAP) Slater-type basis sets
Peter Reinhardt1, Ilya V. Popov2 and Andrei L. Tchougréeff2,3
1Laboratoire de Chimie Théorique, Sorbonne Université & CNRS, Paris, France
2Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, Russia
3Institut für Anorganische Chemie, RWTH Aachen University, Aachen, Germany
Mercredi 23 Septembre 2020, 11h00
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Basis sets featuring single-exponent radial functions for each of the l subshells and orthogonality of the radial parts for different values of n within the same l have been generated for elements 1 to 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 (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.