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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

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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.

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Funding

This work is financially supported by the Conselho Nacional de Desenvolvimento Científico e Tecnológico and Fundação de Apoio à Ciência e Tecnologia do Espírito Santo (Brazilian Agencies).

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Authors and Affiliations

  1. Departamento de Física, Universidade Federal do Espírito Santo, Vitória, ES, 29060-900, Brazil

    Antônio Canal Neto, Amanda Z. de Oliveira, Francisco Elias Jorge & Giuseppi G. Camiletti

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  1. Antônio Canal Neto
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  2. Amanda Z. de Oliveira
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  3. Francisco Elias Jorge
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  4. Giuseppi G. Camiletti
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All authors contributed equally to the work.

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Correspondence to Francisco Elias Jorge.

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Neto, A.C., de Oliveira, A.Z., Jorge, F.E. et al. ZORA all-electron double zeta basis sets for the elements from H to Xe: application in atomic and molecular property calculations. J Mol Model 27, 232 (2021). https://doi.org/10.1007/s00894-021-04847-5

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