Two new relativistic adapted Gaussian basis sets of small and medium size are presented for all elements from Hydrogen through Xenon. These sets are free of variational prolapse and were developed with the polynomial generator coordinate Dirac-Fock method to be used with two finite nuclear models, uniform sphere and Gaussian. The largest basis set errors for electronic configurations from the Aufbau principle are around 10.0 and 4.7 mHartree for the small– and medium–size sets, respectively, which is in accordance with the accuracy level expected in each case. Hence, to our knowledge, these are the smallest prolapse free basis sets developed for these elements.

中文翻译：

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相对论适应的高斯基组无中小尺寸变分脱垂氢通过氙

针对从氢到氙的所有元素，提出了两个新的中小型相对论适应高斯基组。这些集合没有变分脱垂，并使用多项式生成器坐标 Dirac-Fock 方法开发，用于两个有限核模型，均匀球体和高斯模型。根据 Aufbau 原理，电子配置的最大基组误差对于小型和中型组分别约为 10.0 和 4.7 mHartree，这与每种情况下预期的精度水平一致。因此，据我们所知，这些是为这些元素开发的最小的无脱垂基组。