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First- (β) and second-order (γ) hyperpolarizabilities of substituted benzenes have been calculated by applying density functional (DFT) theory at the local (LDFT) and nonlocal (NLDFT) levels with field induced polarization (FIP) functions augmenting the basis sets. At the LDFT level without FIP functions, β and γ are predicted to be too small as compared to experiment, whereas inclusion of FIP functions...
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