Minimum basis sets of slater-transform–preuss functions for the first row atoms |
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Authors: | E. Yurtsever |
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Affiliation: | Uniresität Bielefeld, Fakultät für Chemie, 48 Bielefeld, W. Germany |
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Abstract: | The analytical formulae for the one-center one- and two-electron integrals over Slater-transform-Preuss functions are given. The non-linear parameters are optimized for the minimum basis sets for the first-row atoms. the energies obtained are lower than those of single zeta, 4-31G and unconstrained 4G expansions and correspond to 99.96% of the Hartree-Fock energies. |
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