A study on universal Gaussian basis sets for first-row atoms |
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Authors: | Paul G Mezey |
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Institution: | (1) Department of Chemistry and Chemical Engineering, University of Saskatchewan, S7N OWO Saskatoon, Canada |
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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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Keywords: | Universal Gaussian basis sets for first-row atoms First-row atoms |
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