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

Research output: Contribution to journalJournal articlepeer-review

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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.

In: Magnetic Resonance in Chemistry, Vol. 59, No. 11, 04.10.2021, p. 1134-1145.

Research output: Contribution to journalJournal articlepeer-review

Harvard

Svendsen, CS & Sauer, SPA 2021, 'The aug-cc-pVTZ-J basis set for the p-block fourth-row elements Ga, Ge, As, Se and Br', Magnetic Resonance in Chemistry, vol. 59, no. 11, pp. 1134-1145. https://doi.org/10.1002/mrc.5166

APA

Svendsen, C. S., & Sauer, S. P. A. (2021). The aug-cc-pVTZ-J basis set for the p-block fourth-row elements Ga, Ge, As, Se and Br. Magnetic Resonance in Chemistry, 59(11), 1134-1145. https://doi.org/10.1002/mrc.5166

Vancouver

Svendsen CS, Sauer SPA. The aug-cc-pVTZ-J basis set for the p-block fourth-row elements Ga, Ge, As, Se and Br. Magnetic Resonance in Chemistry. 2021 Oct 4;59(11):1134-1145. https://doi.org/10.1002/mrc.5166

Author

Svendsen, Casper Steinmann ; Sauer, Stephan P. A. / The aug-cc-pVTZ-J basis set for the p-block fourth-row elements Ga, Ge, As, Se and Br. In: Magnetic Resonance in Chemistry. 2021 ; Vol. 59, No. 11. pp. 1134-1145.

Bibtex

@article{e96cece21afe44e4bf1b32d0d68a86ed,
title = "The aug-cc-pVTZ-J basis set for the p-block fourth-row elements Ga, Ge, As, Se and Br",
abstract = "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.",
keywords = "Faculty of Science, NMR, Spin-spin coupling constant, Basis sets, SOPPA, Gallium, Germanium, Arsene, Selenium, Bromine",
author = "Svendsen, {Casper Steinmann} and Sauer, {Stephan P. A.}",
year = "2021",
month = oct,
day = "4",
doi = "10.1002/mrc.5166",
language = "English",
volume = "59",
pages = "1134--1145",
journal = "Magnetic Resonance in Chemistry",
issn = "0030-4921",
publisher = "Wiley",
number = "11",

}

RIS

TY - JOUR

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