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XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations

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Abstract

Recently, segmented all-electron contracted double, triple, quadruple, quintuple, and sextuple zeta valence plus polarization function (XZP, X = D, T, Q, 5, and 6) basis sets for the elements from H to Ar were constructed for use in conjunction with nonrelativistic and Douglas–Kroll–Hess Hamiltonians. In this work, in order to obtain a better description of some molecular properties, the XZP sets for the second-row elements were augmented with high-exponent d “inner polarization functions,” which were optimized in the molecular environment at the second-order Møller-Plesset level. At the coupled cluster level of theory, the inclusion of tight d functions for these elements was found to be essential to improve the agreement between theoretical and experimental zero-point vibrational energies (ZPVEs) and atomization energies. For all of the molecules studied, the ZPVE errors were always smaller than 0.5 %. The atomization energies were also improved by applying corrections due to core/valence correlation and atomic spin-orbit effects. This led to estimates for the atomization energies of various compounds in the gaseous phase. The largest error (1.2 kcal mol−1) was found for SiH4.

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Acknowledgments

We acknowledge the financial support of Conselho Nacional de Desenvolvimento Científico e Tecnológico and Fundação de Amparo à Pesquisa do Espírito Santo (Brazilian Agencies).

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Authors and Affiliations

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

    Cesar T. Campos, Francisco E. Jorge & Júlia M. A. Alves

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  1. Cesar T. Campos
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  2. Francisco E. Jorge
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  3. Júlia M. A. Alves
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Correspondence to Francisco E. Jorge.

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Campos, C.T., Jorge, F.E. & Alves, J.M.A. XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations. J Mol Model 18, 4081–4088 (2012). https://doi.org/10.1007/s00894-012-1409-0

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