Accurate calculations of dynamic first hyperpolarizability: Construction of physically justified slater-type basis sets

Authors

  • Vladimir Rossikhin,

    1. Department of Material Science, Pridneprovs'ka State Academy of Civil Engineering and Architecture, Dnepropetrovsk, Ukraine
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  • Eugene Voronkov,

    1. Department of Physics, V. Lazaryana Dnepropetrovsk National University of Railway Transport, Dnepropetrovsk, Ukraine
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  • Sergiy Okovytyy,

    Corresponding author
    1. Department of Organic Chemistry, Oles Honchar Dnipropetrovsk National University, Dnipropetrovsk, Ukraine
    2. Department of Chemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, MS
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  • Tetiana Sergeieva,

    1. Department of Organic Chemistry, Oles Honchar Dnipropetrovsk National University, Dnipropetrovsk, Ukraine
    2. Department of Chemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, MS
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  • Karina Kapusta,

    1. Department of Organic Chemistry, Oles Honchar Dnipropetrovsk National University, Dnipropetrovsk, Ukraine
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  • Jerzy Leszczynski

    1. Department of Chemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, MS
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Abstract

An efficient procedure for construction of physically rationalized Slater-type basis sets for calculations of dynamic hyperpolarizability is proposed. Their performance is evaluated for the DFT level calculations for model molecules, carried out with a series of functionals. Advantages of new basis sets over standard d-aug-cc-pVTZ and recently developed LPOL-(FL,FS) Gaussian-type basis sets are discussed. © 2014 Wiley Periodicals, Inc.

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