GAUSSIAN INTEGRAL-TRANSFORMS OF UNCONVENTIONAL FUNCTIONS - CONTRACTEDBASIS FUNCTIONS APPROPRIATE TO MOLECULES AND METALLIC CLUSTERS

We report the development of new gaussian integral transforms one-elec tron functions. A straight-forward recipe to generate gaussian contrac tions of these functions is introduced. The applications call into que stion the disseminated belief of the superiority of Slater type orbita ls (STO) in molecular calculations. A first successful application of the Bessel K-v(qr) function to a molecular system is presented. One of the integral transforms that yields the 0s function is used to genera te contractions that have a better performance than the STO ones in ca ses that diffuse functions are needed. Applications are presented to s ome Li-n clusters and a new conformation of the Li-3 cluster is then p roposed.