Rolfes Julian D, Neese Frank, Pantazis Dimitrios A
Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany.
J Comput Chem. 2020 Jul 30;41(20):1842-1849. doi: 10.1002/jcc.26355. Epub 2020 Jun 2.
Segmented all-electron relativistically contracted (SARC) basis sets are presented for the elements Rb- Xe, for use with the second-order Douglas-Kroll-Hess approach and the zeroth-order regular approximation. The basis sets have a common set of exponents produced with established heuristic procedures, but have contractions optimized individually for each scalar relativistic Hamiltonian. Their compact size and loose segmented contraction, which is in line with the construction of SARC basis sets for heavier elements, makes them suitable for routine calculations on large systems and when core spectroscopic properties are of interest. The basis sets are of triple-zeta quality and come in singly or doubly polarized versions, which are appropriate for both density functional theory and correlated wave function theory calculations. The quality of the basis sets is assessed against large decontracted reference basis sets for a number of atomic and ionic properties, while their general applicability is demonstrated with selected molecular examples.
本文给出了用于铷至氙元素的分段全电子相对论收缩（SARC）基组，可与二阶道格拉斯 - 克罗尔 - 赫斯方法和零阶正则近似一起使用。这些基组具有通过既定启发式程序生成的一组通用指数，但针对每个标量相对论哈密顿量分别优化了收缩。它们紧凑的尺寸和宽松的分段收缩，这与为较重元素构建的SARC基组一致，使其适用于对大型系统的常规计算以及关注核心光谱性质的情况。这些基组具有三重ζ质量，有单极化或双极化版本，适用于密度泛函理论和相关波函数理论计算。通过针对许多原子和离子性质的大型去收缩参考基组评估了这些基组的质量，同时通过选定的分子实例展示了它们的普遍适用性。
