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

International Journal of Quantum Chemistry, vol. 121

Abstract

Abstract 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.

Authors 3

1. Peter Reinhardt corresponding

   Centre National de la Recherche Scientifique · Sorbonne Université · Laboratoire de Chimie Théorique

   Affiliation as printed

   Laboratoire de Chimie Théorique Sorbonne Université et CNRS UMR7616 Paris France

2. Ilya Popov

   Russian Academy of Sciences · Frumkin Institute of Physical Chemistry and Electrochemistry

   Affiliation as printed

   A.N. Frumkin Institute of Physical Chemistry and Electrochemistry Russian Academy of Sciences Moscow Russia

   A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, Russia

3. Andrei L. Tchougréeff Aachen Institut für Anorganische Chemie

   RWTH Aachen University · Russian Academy of Sciences · Frumkin Institute of Physical Chemistry and Electrochemistry

   Affiliation as printed

   A.N. Frumkin Institute of Physical Chemistry and Electrochemistry Russian Academy of Sciences Moscow Russia

   Institut für Anorganische Chemie, RWTH Aachen Aachen Germany

   A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, Moscow, Russia