A study on universal Gaussian basis sets for first-row atoms
作者： Paul G. Mezey
DOI: 10.1007/BF00548831
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摘要: Analysis of various optimum and non-optimum Gaussian basis sets for firstrow elements have indicated that with a minimum increase the set size without loss accuracy calculated total energy, single “universal” may replace individually optimized series atoms. Such universal substantially reduce computational work required calculation molecular integrals in ab initio MO calculations.
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