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Brief overview of the methods for predicting and

2 Brief overview of the methods for predicting and interpreting polarizabilities and hyperpolarizabilities [Pg.20]

There are many approaches to compute the polarizabilities and hyperpolarizabilities and also different ways to classify them. One convenient division is between perturbation theory approaches, which express the (hyperjpolarizability using Summation-Over-States (SOS) expressions and those techniques, which are based on the evaluation of derivatives of the energy (or another property). SOS approaches consist in evaluating energies and transition dipoles that appear in the (hyper)polarizability expressions. For instance, in the case of the frequency-dependent electric-dipole electronic first hyperpolarizability, the SOS expression reads  [Pg.20]




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For prediction

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