Comment on ‘‘Molecular overlap integrals with exponential-type orbitals’’

Abstract

A recent article by A. K. Bhattacharya and S. C. Dhabal [J. Chem. Phys. 84, 1598 (1986)], dealing with the fast and accurate evaluation of molecular overlap integrals with exponentially declining atomic orbitals, is analyzed critically. It is shown that some of their analytical results can be improved, and that some others are already known in the literature. Concerning their numerical investigations, it is shown that Gauss–Jacobi and not Gauss–Legendre quadrature should be used for the evaluation of the one-dimensional integral representation for overlap integrals with different scaling parameters.