Applicability of Noninteger Bessel Type Orbital Basis Sets: Numerical and Analytical Approaches

Abstract

Recently, usefulness of the noninteger principal quantum numbers for Bessel type orbitals was discussed by Weniger [1]. In this study, we analyzed the applicability and numerical accuracy of basis sets of noninteger Bessel type orbitals to electronic structure calculations. Both numerical and analytical approaches are applied to two-electron atomic systems. The results of the numerical test demonstrated the potential of the noninteger values of principal quantum number for the improving of Bessel type functions approach in use of LCAO methods. Nevertheless, the analytical approach is still not suitable and in development and needs to be investigated further. The performance of the presented basis functions is also compared to the numerical Hartree–Fock results.