用于分子应用的串行改进广义杂化轨道（SIGMA）：单价离子的基组
Serially Improved GTOs for Molecular Applications (SIGMA): basis sets from monovalent ions
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中文总结 AI 辅助
该研究提出用于分子计算的新离子基组iσXZ1，通过考虑阴阳离子电子结构扩展SIGMA家族，开发辅助基组，经碱卤化物簇测试，其对结构、能量等性质描述准确，对近线性相关性鲁棒，是离子系统大规模计算的可靠高效替代方案。
中文摘要 AI 辅助
本文提出了一个新的离子基组家族，记为iσXZ1，用于含单价离子系统的分子计算。这些基组通过明确考虑阳离子和阴离子不同的电子结构扩展了SIGMA家族。还为库仑项开发了用于单位分解计算的辅助基组。对碱卤化物簇评估了所提基组的性能。与传统基组相比，iσXZ1能准确描述结构、能量和电子性质，对近线性相关性有显著鲁棒性，可对含多达792个NaCl单元的系统进行稳定计算。这些特性使iσXZ1家族成为离子系统大规模计算的可靠且高效的替代方案。
英文摘要
A new family of ionic basis sets, denoted iσXZ1, is presented for molecular calculations on systems containing monovalent ions. The basis sets extend the SIGMA family by explicitly accounting for the different electronic structure of cations and anions. Auxiliary basis sets for resolution-of-the-identity calculations are also developed for the Coulomb term. The performance of the proposed basis sets is assessed for alkali-halide clusters. Compared with conventional basis sets, iσXZ1 provides an accurate description of structural, energetic, and electronic properties while showing remarkable robustness against near-linear dependencies, allowing stable calculations on systems containing up to 792 NaCl units. These features make the iσXZ1 family a reliable and efficient alternative for large-scale calculations on ionic systems.
