On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules

Authors

  • Angelika Baranowska-Ła̧czkowska,

    Corresponding author
    1. Institute of Physics, Kazimierz Wielki University, Plac Weyssenhoffa 11, PL–85072 Bydgoszcz, Poland
    • Institute of Physics, Kazimierz Wielki University, Plac Weyssenhoffa 11, PL–85072 Bydgoszcz, Poland
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  • Wojciech Bartkowiak,

    1. Theoretical Chemistry Group, Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wyb. Wyspiańskiego 27, PL–50370 Wrocław, Poland
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  • Robert W. Góra,

    1. Theoretical Chemistry Group, Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wyb. Wyspiańskiego 27, PL–50370 Wrocław, Poland
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  • Filip Pawłowski,

    1. Institute of Physics, Kazimierz Wielki University, Plac Weyssenhoffa 11, PL–85072 Bydgoszcz, Poland
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  • Robert Zaleśny

    Corresponding author
    1. Theoretical Chemistry Group, Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wyb. Wyspiańskiego 27, PL–50370 Wrocław, Poland
    • Theoretical Chemistry Group, Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wyb. Wyspiańskiego 27, PL–50370 Wrocław, Poland
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Abstract

Static longitudinal electric dipole (hyper)polarizabilities are calculated for six medium-sized π-conjugated organic molecules using recently developed LPol-n basis set family to assess their performance. Dunning's correlation-consistent basis sets of triple-ζ quality combined with MP2 method and supported by CCSD(T)/aug-cc-pVDZ results are used to obtain the reference values of analyzed properties. The same reference is used to analyze (hyper)polarizabilities predicted by selected exchange-correlation functionals, particularly those asymptotically corrected. © 2012 Wiley Periodicals, Inc.

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