A SIMPLE ORBITAL BASIS SET FOR О ELECTRON CALCULATIONS OF THE POLARIZABILITIES AND HYPERPOLARIZABILITIES OF CONJUGATED SYSTEMS
A. B. Zakharov, V. V. Ivanov
Keywords: polarizability, hyperpolarizability, CCSD method, FCI method
Pages: 667-673
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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