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The first discussion of basis sets consisting of exponentially decayingCoulomb Sturmian functions for modelling electronic structures is presented.The proposed basis set construction selects Coulomb Sturmian functions usingseparate upper limits to their principle, angular momentum and magnetic quantumnumbers. Their common Coulomb Sturmian exponent is taken as a fourth parameter.The convergence properties of such basis sets are investigated for second andthird row atoms at the Hartree-Fock level. Thereby important relations betweenthe values of the basis set parameters and the physical properties of theelectronic structure are recognised. For example, an unusually large limit forthe angular momentum quantum number in unrestricted Hartree-Fock calculationscan be linked to the breaking of spherical symmetry in such cases. Furthermore,a connection between the optimal, i.e. minimum-energy, Coulomb Sturmianexponent and the average Slater exponents values obtained by Clementi andRaimondi (E. Clementi and D. L. Raimondi, J. Chem. Phys. 38, 2686 (1963)) ismade. These features of Coulomb Sturmian basis sets emphasise their ability tocorrectly reproduce the physical features of Hartree-Fock wave functions.

Quantum chemistry with Coulomb Sturmians: Construction and convergence of Coulomb Sturmian basis sets at Hartree-Fock level