Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)

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Article presenting cc-pV(n+d)Z correlation consistent basis sets of double- through quintuple-ζ quality for the atoms Al-Ar that have been modified for use with density functional theory (DFT). These basis set modifications include truncation of high-angular momentum basis functions, recontraction of the s- and p-functions, and reoptimization of basis function exponents with generalized gradient approximation and hybrid-DFT functionals. The effects of basis set truncation, recontraction, and reoptimization are shown to improve convergence behavior in atomic energies as well as dissociation energies and enthalpies of formation.

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Mahler, Andrew; Determan, John J. & Wilson, Angela K. August 9, 2019.

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Article presenting cc-pV(n+d)Z correlation consistent basis sets of double- through quintuple-ζ quality for the atoms Al-Ar that have been modified for use with density functional theory (DFT). These basis set modifications include truncation of high-angular momentum basis functions, recontraction of the s- and p-functions, and reoptimization of basis function exponents with generalized gradient approximation and hybrid-DFT functionals. The effects of basis set truncation, recontraction, and reoptimization are shown to improve convergence behavior in atomic energies as well as dissociation energies and enthalpies of formation.

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15 p.

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Abstract: The cc-pV(n+d)Z correlation consistent basis sets of double- through quintuple-ζ quality for the atoms Al-Ar have been modified for use with density functional theory (DFT). These basis set modifications include truncation of high-angular momentum basis functions, recontraction of the s- and p-functions, and reoptimization of basis function exponents with generalized gradient approximation and hybrid-DFT functionals. The effects of basis set truncation, recontraction, and reoptimization are shown to improve convergence behavior in atomic energies as well as dissociation energies and enthalpies of formation.

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Andrew Mahler, John J. Determan, and Angela K. Wilson, "Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)", J. Chem. Phys. 151, 064110 (2019) and may be found at https://aip.scitation.org/doi/full/10.1063/1.5113873

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  • The Journal of Chemical Physics, 151(6), American Institute of Physics, August 2019

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  • Publication Title: The Journal of Chemical Physics
  • Volume: 151
  • Issue: 6
  • Article Identifier: 064110 (2019)
  • Pages: 15
  • Peer Reviewed: Yes

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  • June 8, 2019

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  • July 16, 2019

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  • August 9, 2019

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  • June 15, 2022, 3:16 p.m.

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  • June 23, 2022, 11:20 a.m.

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Mahler, Andrew; Determan, John J. & Wilson, Angela K. Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar), article, August 9, 2019; (https://digital.library.unt.edu/ark:/67531/metadc1944120/: accessed July 16, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Science.

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