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Exact Gaussian expansions of Slater-type atomic orbitals
André Severo Pereira Gomes1, Rogério Custodio
1Universidade Estadual de Campinas, Instituto de Química, Departamento de Físico-Química, Caixa Postal 6154, 13083-970 Campinas, SP, Brazil.
Journal of Computational Chemistry
|July 13, 2002
Abstract:
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.