Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)
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-funct...
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Veröffentlicht in: | The Journal of chemical physics 2019-08, Vol.151 (6) |
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Hauptverfasser: | , , |
Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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Zusammenfassung: | 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. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.5113873 |