Exact Gaussian expansions of Slater-type atomic orbitals

André Severo Pereira Gomes (1) , Rogerio Custodio (1)

1 UNICAMP - Instituto de Quimica

Three exact Slater-type function (STO) integral transforms are presented. The STO-NG basis set can then be developed using either only 1s Gaussian functions, the same Gaussian exponents for each shell, or using the first Gaussian of each symmetry. The use of any of these three alternatives depends only on appropriate numerical integration techniques.

Domaines: Chimie théorique et/ou physique

André Severo Pereira Gomes, Rogerio Custodio. Exact Gaussian expansions of Slater-type atomic orbitals. Journal of Computational Chemistry, 2002, 23, pp.1007. ⟨10.1002/jcc.10090⟩. ⟨hal-00820886⟩