The aug-cc-pVTZ-J basis set for the p-block fourth-row elements Ga, Ge, As, Se, and Br,Magnetic Resonance in Chemistry

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The aug-cc-pVTZ-J basis set for the p-block fourth-row elements Ga, Ge, As, Se, and Br
Magnetic Resonance in Chemistry ( IF 1.9 ) Pub Date : 2021-04-30 , DOI: 10.1002/mrc.5166
Casper Steinmann ₁ , Stephan P A Sauer ₂

Affiliation

The aug-cc-pVTZ-J basis set family is extended to include the fourth-row p-block elements Ga, Ge, As, Se, and Br. We use the established approach outlined by Sauer and coworkers (J. Chem. Phys. 115, 1324 [2001], J. Chem. Phys. 133, 054308 [2010], J. Chem. Theory Comput. 7, 4070 [2011], and J. Chem. Theory Comput. 7, 4077 [2011]) where the completely uncontracted aug-cc-pVTZ basis set is saturated with tight s-, p-, d-, and f-functions to form the aug-cc-pVTZ-Juc basis set for the tested elements. The saturation is carried out on the simplest hydrides possible for the tested elements GaH, GeH₄, AsH₃, H₂Se, and HBr until an improvement is less than 0.01% for all s-, p-, and d-functions added. f-Functions are added to an improvement less than or equal to 1.0% due to the computational expense these functions add. The saturated aug-cc-pVTZ-Juc (26s16p12d5f) is then recontracted using the molecular orbital coefficients from self-consistent field calculations on the simple hydrides to improve computational efficiency. During contraction of the basis set, we observe that the linear hydrogen bromide molecule has a slower convergence than the other tested molecules which sets a limit on the accuracy obtained. All calculations with the contracted aug-cc-pVTZ-J [17s10p7d5f] gives results that are within 1.0% of the uncontracted results at considerable computational savings.

中文翻译：

p块第四行元素Ga、Ge、As、Se和Br的aug-cc-pVTZ-J基组

aug-cc-pVTZ-J 基组系列扩展为包括第四行p块元素 Ga、Ge、As、Se 和 Br。我们使用 Sauer 及其同事概述的既定方法 (J. Chem. Phys. 115, 1324 [2001], J. Chem. Phys. 133, 054308 [2010], J. Chem. Theory Comput. 7, 4070 [2011] , 和 J. Chem. Theory Comput. 7, 4077 [2011])，其中完全未收缩的 aug-cc-pVTZ 基组被紧密的s -、p -、d - 和f - 函数饱和以形成 aug-cc -pVTZ-Juc 测试元素的基组。对测试元素 GaH、GeH ₄、AsH ₃、H ₂可能的最简单的氢化物进行饱和Se 和 HBr 直到所有s -、p - 和d - 函数的改进都小于 0.01% 。由于这些函数增加的计算开销，f -Functions 被添加到小于或等于 1.0% 的改进。饱和 aug-cc-pVTZ-Juc (26 s 16 p 12 d 5 f) 然后使用来自简单氢化物的自洽场计算的分子轨道系数重新收缩，以提高计算效率。在基组收缩期间，我们观察到线性溴化氢分子的收敛速度比其他测试分子慢，这限制了获得的精度。所有使用收缩的 aug-cc-pVTZ-J [17 s 10 p 7 d 5 f ] 的计算给出的结果都在未收缩结果的 1.0% 以内，同时节省了大量的计算量。

更新日期：2021-04-30

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