P. Carsky et al., NEW GENERAL FORMULAS FOR MATRIX-ELEMENTS OF THE FREE-PARTICLE GREENS-FUNCTION OVER CARTESIAN GAUSSIANS, Theoretica Chimica Acta, 93(1), 1996, pp. 49-59
In this paper, we present new general analytical formulas for matrix e
lements of the free-particle Green's function over arbitrary Cartesian
Gaussians and explicit formulas for Green's function matrix elements
over s, p, d and f Gaussians, One-center matrix elements were obtained
by direct integration and two-center matrix elements by differentiati
on of the integral formula for s Gaussians with respect to the positio
n vectors of p, d, and f Gaussians. We also present a representative s
et of numerical values of the matrix elements.