Calculation of nuclear-attraction and modified overlap integrals using Gegenbauer coefficients*

Abstract The modified overlap and nuclear‐attraction integrals over Slater‐type orbitals are calculated for extremely large quantum numbers using Gegenbauer coefficients and basic overlap integrals. The accuracy of the results is quite high for the principal quantum numbers of Slater functions and for arbitrary values of internuclear distances and screening constants of atomic orbitals. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem, 2002