On the accurate evaluation of overlap integrals over Slater type orbitals using analytical and recurrence relations

摘要

In this study, using the analytical and recurrence relations suggested by theauthors in previous works, the new efficient and reliable program procedure forthe overlap integrals over Slater type orbitals (STOs) is presented. Theproposed procedure guarantees a highly accurate evaluation of the overlapintegrals with arbitrary values of quantum numbers, screening constants andinternuclear distances. It is demonstrated that the computational accuracy ofthe proposed procedure is not only dependent on the efficiency of formulas, ashas been discussed previously, but also on a number of other factors includingthe used program language package and solvent properties. The numerical resultsobtained using the algorithm described in the present work are in a completeagreement with those obtained using the alternative evaluation procedure. Wenotice that the program works without any restrictions and in all range ofintegral parameters.