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 for the p-block fourth-row elements Ga, Ge, As, Se and Br. / Svendsen, Casper Steinmann; Sauer, Stephan P. A.
I: Magnetic Resonance in Chemistry, Bind 59, Nr. 11, 04.10.2021, s. 1134-1145.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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T1 - The aug-cc-pVTZ-J basis set for the p-block fourth-row elements Ga, Ge, As, Se and Br
AU - Svendsen, Casper Steinmann
AU - Sauer, Stephan P. A.
PY - 2021/10/4
Y1 - 2021/10/4
N2 - 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.
AB - 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.
KW - Faculty of Science
KW - NMR
KW - Spin-spin coupling constant
KW - Basis sets
KW - SOPPA
KW - Gallium
KW - Germanium
KW - Arsene
KW - Selenium
KW - Bromine
U2 - 10.1002/mrc.5166
DO - 10.1002/mrc.5166
M3 - Journal article
C2 - 33929770
VL - 59
SP - 1134
EP - 1145
JO - Magnetic Resonance in Chemistry
JF - Magnetic Resonance in Chemistry
SN - 0030-4921
IS - 11
ER -
ID: 260556086