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A simple orbital basis set for π electron calculations of the polarizabilities and hyperpolarizabilities of conjugated systems

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Abstract

Within the theory of coupled clusters, it is proposed to use the orbital basis set of ethylene molecules in the π electron calculations of the polarizabilities and hyperpolarizabilities of conjugated systems. Test calculations show high accuracy of the method in comparison with the full configuration interaction method.

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Authors and Affiliations

  1. V. N. Karazin Kharkov National University, Kharkov, Ukraine

    A. B. Zakharov & V. V. Ivanov

Authors
  1. A. B. Zakharov
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  2. V. V. Ivanov
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Correspondence to A. B. Zakharov.

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Original Russian Text Copyright © 2011 by A. B. Zakharov and V. V. Ivanov

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Translated from Zhurnal Strukturnoi Khimii, Vol. 52, No. 4, pp. 667–673, July–August, 2011.

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Zakharov, A.B., Ivanov, V.V. A simple orbital basis set for π electron calculations of the polarizabilities and hyperpolarizabilities of conjugated systems. J Struct Chem 52, 645–651 (2011). https://doi.org/10.1134/S0022476611040019

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