Abstract
In this paper, we investigate the applicability of the Valence Effective Hamiltonian (VEH) method to calculations of theoretical molecular linear polarizabilities by the Sum-Over-States (SOS) methodology. Test calculations are presented on the polyene series. They indicate that the method gives qualitatively the same trends asab initio small basis sets calculations.
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Dedicated to Professor J. Koutecký on the occasion of his 65th birthday
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Barbier, C., André, J.M. Calculations of molecular polarizabilities using the Valence Effective Hamiltonian (VEH) method. Theoret. Chim. Acta 72, 363–371 (1987). https://doi.org/10.1007/BF01192228
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DOI: https://doi.org/10.1007/BF01192228