Abstract
Analysis of various optimum and non-optimum Gaussian basis sets for firstrow elements have indicated that with a minimum increase of the basis set size and without loss of accuracy of the calculated total energy, a single “universal” Gaussian basis set may replace individually optimized Gaussian basis sets for a series of atoms. Such a universal Gaussian basis set may substantially reduce the computational work required for the calculation of molecular integrals in ab initio MO calculations.
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Mezey, P. G.: unpublished results
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Mezey, P.G. A study on universal Gaussian basis sets for first-row atoms. Theoret. Chim. Acta 53, 183–192 (1979). https://doi.org/10.1007/BF00548831
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DOI: https://doi.org/10.1007/BF00548831