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Haitao Sun and Prof. Dr. Jochen Autschbach Influence of the Delocalization Error and Applicability of Optimal Functional Tuning in Density Functional Calculations of Nonlinear Optical Properties of Organic Donor–Acceptor Chromophores ChemPhysChem 14

Article first published online: 11 JUN 2013 | DOI: 10.1002/cphc.201300256

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Functional performance: Hybrid density functionals with range-separated exchange are applied to calculations of the first hyperpolarizability and charge-transfer excitations of linear push–pull donor–acceptor-substituted molecules with extended π-conjugated bridges. The delocalization error is quantified by calculations with fractional electron numbers and by orbital localizations (see figure for dimethyl-4-(4-nitrostyryl)aniline).

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