Franzke Yannick J, Treß Robert, Pazdera Tobias M, Weigend Florian
Karlsruhe Institute of Technology (KIT), Institute of Physical Chemistry, Kaiserstraße 12, 76131 Karlsruhe, Germany.
Karlsruhe Institute of Technology (KIT), Institute of Nanotechnology, Hermann-von-Helmholtz-Platz 1, 76344 Karlsruhe, Germany.
Phys Chem Chem Phys. 2019 Aug 14;21(30):16658-16664. doi: 10.1039/c9cp02382h. Epub 2019 Jul 18.
We present property-tailored all-electron relativistic Karlsruhe basis sets for the elements hydrogen to radon. The modifications described herein use at most four additional primitive basis functions and re-optimized contraction coefficients of the inner-most segment. Thus, the shielding constants are improved while maintaining the compactness of the basis set. A large set of 255 closed-shell molecules was used to assess the quality of the developed bases throughout the periodic table of elements.
我们展示了针对从氢到氡元素的、具有定制性质的全电子相对论性卡尔斯鲁厄基组。本文所述的修改最多使用四个额外的原始基函数，并重新优化了最内层片段的收缩系数。因此，屏蔽常数得到了改善，同时保持了基组的紧凑性。使用一大组255个闭壳层分子来评估整个元素周期表中所开发基组的质量。
