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Exchange-correlation energy high-density expression

Hyperpolarizabilities can be calculated in a number of different ways. The quantum chemical calculations may be based on a perturbation approach that directly evaluates sum-over-states (SOS) expressions such as Eq. (14), or on differentiation of the energy or induced moments for which (electric field) perturbed wavefunctions and/or electron densities are explicitly calculated. These techniques may be implemented at different levels of approximation ranging from semi-empirical to density functional methods that account for electron correlation through approximations to the exact exchange-correlation functionals to high-level ab initio calculations which systematically include electron correlation effects. [Pg.370]


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See also in sourсe #XX -- [ Pg.16 ]




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