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ZORA all-electron double zeta basis sets for the elements from H to Xe: application in atomic and molecular property calculations

Authors
  • Neto, Antônio Canal1
  • de Oliveira, Amanda Z.1
  • Jorge, Francisco Elias1
  • Camiletti, Giuseppi G.1
  • 1 Universidade Federal do Espírito Santo, Vitória, ES, 29060-900, Brazil , Vitória (Brazil)
Type
Published Article
Journal
Journal of Molecular Modeling
Publisher
Springer-Verlag
Publication Date
Jul 28, 2021
Volume
27
Issue
8
Identifiers
DOI: 10.1007/s00894-021-04847-5
Source
Springer Nature
Keywords
Disciplines
  • Original Paper
License
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Abstract

From the segmented all-electron basis set of double zeta valence quality plus polarization functions (DZP) for the elements from H to Xe, the zeroth-order regular approximation (ZORA) is used to generate a DZP-ZORA basis set, i.e., the contraction coefficients of the DZP set are re-optimized using the minimum ZORA energy criterion. To properly describe electrons distant from the nuclei, a diffuse function is added to each atomic symmetry (s, p, d, and f). The later basis set is designated as DZP-ZORA augmented. To test the effectiveness of the basis sets developed in this work, calculations of ionization energies and mean dipole polarizabilities of some elements are performed using the ZORA-CCSD(T) method. At the same level of theory, bond lengths, dissociation energies, and harmonic vibrational frequencies of some diatoms are also reported. Comparison with experimental data and recommended values available in the literature is made. Except for polarizability, scalar relativistic effects are estimated for the other properties. The performances of the ZORA and second-order Douglas-Kroll-Hess Hamiltonians are evaluated.Graphical abstract

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