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

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The aug-cc-pVTZ-J basis set family is extended to include the fourth row p-block elements \ce{Ga}, \ce{Ge}, \ce{As}, \ce{Se} and \ce{Br}. We use the established approach outlined by Sauer and co-workers [J. Chem. Phys. 115, 1324 (2001), J. Chem. Phys. 133, 054308 (2010), J. Chem. Theory Comput. 7, 4070 (2011), J. Chem. Theory Comput. 7, 4077 (2011)] where the completely uncontracted aug-cc-pVTZ basis set is saturated with tight \emph{s}-, \emph{p}-, \emph{d}- and \emph{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 \ce{GaH}, \ce{GeH4}, \ce{AsH3}, \ce{H2Se} and \ce{HBr} until an improvement is less than 0.01 \% for all \emph{s}-, \emph{p}- and \emph{d}-functions added. \emph{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 is (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.
Original languageEnglish
JournalMagnetic Resonance in Chemistry
Volume59
Issue number11
Pages (from-to)1134-1145
Number of pages12
ISSN0030-4921
DOIs
Publication statusPublished - 4 Oct 2021

    Research areas

  • Faculty of Science - NMR, Spin-spin coupling constant, Basis sets, SOPPA, Gallium, Germanium, Arsene, Selenium, Bromine

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