Jf. Rico et al., Master formulas for two- and three-center one-electron integrals involvingcartesian GTO, STO, and BTO, INT J QUANT, 78(2), 2000, pp. 83-93
As a first application of the shift operators method we derive master formu
las for the two- and three-center one-electron integrals involving Gaussian
s, Slater, and Bessel basis functions. All these formulas have a common str
ucture consisting in linear combinations of polynomials of differences of n
uclear coordinates. Whereas the polynomials are independent of the type (GT
O, BTO, or STO) of basis functions, the coefficients depend on both the cla
ss of integral (overlap, kinetic energy, nuclear attraction) and the type o
f basis functions. We present the general expression of polynomials and coe
fficients as well as the recurrence relations for both the polynomials and
the whole integrals. Finally, we remark on the formal and computational adv
antages of this approach.