Abstract
In this benchmark study, time-dependent density-functional theory (TDDFT) is applied to calculate one- and two-photon absorption spectra (related to linear and third-order optical responses, respectively) in a series of large donor−acceptor substituted conjugated molecules. Calculated excitation energies corresponding to one- and two-photon-absorption maxima are found to be in excellent agreement with experiment. The evaluated two-photon-absorption cross sections agree with experimental data as well. We conclude that the TDDFT approach is a numerically efficient method for quantitative calculations of resonant nonlinear polarizabilities in large organic chromophores.
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