This study presents two new relativistic Gaussian basis sets without variational prolapse of double- and triple-ζ quality, RPF-2Z and RPF-3Z, along with augmented versions including additional diffuse functions, aug-RPF-2Z and aug-RPF-3Z, which are available for all s and p block elements from Hydrogen to Oganesson. The exponents of the Correlation/Polarization (C/P) functions are obtained from a polynomial version of the generator coordinate Dirac-Fock method (p-GCDF). The choice of C/P functions was guided by multireference configuration interaction calculations with single and double excitations (MR-CISD) based on a valence active space. Finally, calculations of fundamental properties done for atomic and molecular systems (bond lengths, vibrational frequencies, dipole moments, and electron affinities) ensure the expected quality of these new basis sets, which may also exhibit some computational efficiency advantages. Additionally, the prolapse-free feature of these sets must provide a reliable description of properties more dependent on core electron distributions, as well.

中文翻译：

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S 区和 p 区元件的双ζ和三质量的相对论无脱垂高斯基集：（aug-）RPF-2Z 和 （aug-）RPF-3Z。


本研究提出了两个新的相对论高斯基集，没有双ζ和三质量的变分脱垂，RPF-2Z 和 RPF-3Z，以及包括附加扩散函数的增强版本，aug-RPF-2Z 和 aug-RPF-3Z，可用于从氢到奥加内森的所有 s 和 p 块元素。相关/极化 （C/P） 函数的指数是从生成器坐标 Dirac-Fock 方法 （p-GCDF） 的多项式版本获得的。C/P 函数的选择由基于价有效空间的单激励和双激励 （MR-CISD） 的多参考配置交互计算指导。最后，对原子和分子系统的基本性质（键长、振动频率、偶极矩和电子亲和力）进行的计算确保了这些新基集的预期质量，这也可能表现出一些计算效率优势。此外，这些集合的无脱垂特征还必须提供更依赖于核心电子分布的特性的可靠描述。