Calculation of two‐center nuclear attraction integrals over slater type orbitals in molecular coordinate system

Abstract

A closed analytical relation is derived for the two-center nuclear attraction integrals over Slater type orbitals (STOs) in terms of binomial coefficients. This formula can be used in highly accurate calculations of the nuclear attraction integrals. The relationships obtained are valid for arbitrary values of quantum numbers and screening constants of STOs and location of nuclei.

On the fast evaluation of three-center nuclear attraction integrals using one-range addition theorems for Slater functions

“…It is well known that the evaluation of molecular integrals over χ-STOs has attracted continuous attention [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26]. To our knowledge, although many improvements have been made in previous years by the use of computers, an efficient program for the calculation of molecular integrals, particularly for the three-center nuclear attraction integral of χ-STOs, is not yet available in the literature.…”