COMPUTATION OF OVERLAP INTEGRALS OVER SLATER-TYPE ORBITALS USING AUXILIARY FUNCTIONS

Analytical expressions through the binomial coefficients and recursive relations are derived for the expansion coefficients of overlap integ rals in terms of a product of well-known auxiliary functions A(k) and B-k. These formulas are especially useful for the calculation of overl ap integrals for large quantum numbers. Accuracy of the computer resul ts is satisfactory for the values of quantum numbers up to 50 and for the arbitrary values of screening constants of atomic orbitals and int ernuclear distances. (C) 1998 John Wiley & Sons, Inc.