Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

Research output: Contribution to journalJournal articleResearchpeer-review

Standard

Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg. / Aggelund, Patrick Alexander; Sauer, Stephan P. A.; Jensen, Frank.

In: The Journal of Chemical Physics, Vol. 149, No. 4, 044117, 28.07.2018, p. 1-10.

Research output: Contribution to journalJournal articleResearchpeer-review

Harvard

Aggelund, PA, Sauer, SPA & Jensen, F 2018, 'Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg', The Journal of Chemical Physics, vol. 149, no. 4, 044117, pp. 1-10. https://doi.org/10.1063/1.5034109

APA

Aggelund, P. A., Sauer, S. P. A., & Jensen, F. (2018). Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg. The Journal of Chemical Physics, 149(4), 1-10. [044117]. https://doi.org/10.1063/1.5034109

Vancouver

Aggelund PA, Sauer SPA, Jensen F. Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg. The Journal of Chemical Physics. 2018 Jul 28;149(4):1-10. 044117. https://doi.org/10.1063/1.5034109

Author

Aggelund, Patrick Alexander ; Sauer, Stephan P. A. ; Jensen, Frank. / Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg. In: The Journal of Chemical Physics. 2018 ; Vol. 149, No. 4. pp. 1-10.

Bibtex

@article{f96e050f788c43538b36d5e0e39dcea9,
title = "Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg",
abstract = "The pcJ-n basis set, optimized for spin-spin coupling constant calculations using density functional theory methods, are expanded to also include the s-block elements Li, Be, Na, and Mg, by studying several small molecules containing these elements. This is done by decontracting the underlying pc-n basis sets, followed by augmentation with additional tight functions. As was the case for the p-block elements, the convergence of the results can be significantly improved by augmentation with tight s-functions. For the p-block elements additional tight functions of higher angular momentum were also needed, but this is not the case for the s-block elements. A search for the optimum contraction scheme is carried out using the criterion that the contraction error should be lower than the inherent error of the uncontracted pcJ-n relative to the uncontracted pcJ-4 basis set. A large search over possible contraction schemes is done for the Li2 and Na2 molecules, and based on this search contracted pcJ-n basis sets for the four atoms are recommended. This work shows that it is more difficult to contract the pcJ-n basis sets, than the underlying pc-n basis sets. However, it also shows that the pcJ-n basis sets for Li and Be can be more strongly contracted than the pcJ-n basis sets for the p-block elements. For Na and Mg, the contractions are to the same degree as for the p-block elements.",
keywords = "The Faculty of Science, basis set, NMR, Spin-spin coupling constant, DFT calculations",
author = "Aggelund, {Patrick Alexander} and Sauer, {Stephan P. A.} and Frank Jensen",
year = "2018",
month = "7",
day = "28",
doi = "10.1063/1.5034109",
language = "English",
volume = "149",
pages = "1--10",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "4",

}

RIS

TY - JOUR

T1 - Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

AU - Aggelund, Patrick Alexander

AU - Sauer, Stephan P. A.

AU - Jensen, Frank

PY - 2018/7/28

Y1 - 2018/7/28

N2 - The pcJ-n basis set, optimized for spin-spin coupling constant calculations using density functional theory methods, are expanded to also include the s-block elements Li, Be, Na, and Mg, by studying several small molecules containing these elements. This is done by decontracting the underlying pc-n basis sets, followed by augmentation with additional tight functions. As was the case for the p-block elements, the convergence of the results can be significantly improved by augmentation with tight s-functions. For the p-block elements additional tight functions of higher angular momentum were also needed, but this is not the case for the s-block elements. A search for the optimum contraction scheme is carried out using the criterion that the contraction error should be lower than the inherent error of the uncontracted pcJ-n relative to the uncontracted pcJ-4 basis set. A large search over possible contraction schemes is done for the Li2 and Na2 molecules, and based on this search contracted pcJ-n basis sets for the four atoms are recommended. This work shows that it is more difficult to contract the pcJ-n basis sets, than the underlying pc-n basis sets. However, it also shows that the pcJ-n basis sets for Li and Be can be more strongly contracted than the pcJ-n basis sets for the p-block elements. For Na and Mg, the contractions are to the same degree as for the p-block elements.

AB - The pcJ-n basis set, optimized for spin-spin coupling constant calculations using density functional theory methods, are expanded to also include the s-block elements Li, Be, Na, and Mg, by studying several small molecules containing these elements. This is done by decontracting the underlying pc-n basis sets, followed by augmentation with additional tight functions. As was the case for the p-block elements, the convergence of the results can be significantly improved by augmentation with tight s-functions. For the p-block elements additional tight functions of higher angular momentum were also needed, but this is not the case for the s-block elements. A search for the optimum contraction scheme is carried out using the criterion that the contraction error should be lower than the inherent error of the uncontracted pcJ-n relative to the uncontracted pcJ-4 basis set. A large search over possible contraction schemes is done for the Li2 and Na2 molecules, and based on this search contracted pcJ-n basis sets for the four atoms are recommended. This work shows that it is more difficult to contract the pcJ-n basis sets, than the underlying pc-n basis sets. However, it also shows that the pcJ-n basis sets for Li and Be can be more strongly contracted than the pcJ-n basis sets for the p-block elements. For Na and Mg, the contractions are to the same degree as for the p-block elements.

KW - The Faculty of Science

KW - basis set

KW - NMR

KW - Spin-spin coupling constant

KW - DFT calculations

UR - http://www.scopus.com/inward/record.url?scp=85051089813&partnerID=8YFLogxK

U2 - 10.1063/1.5034109

DO - 10.1063/1.5034109

M3 - Journal article

VL - 149

SP - 1

EP - 10

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

SN - 0021-9606

IS - 4

M1 - 044117

ER -

ID: 199693216