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Takuya Minami, Soichi Ito and Masayoshi Nakano Functional dependence of excitation energy for pentacene/C60 model complex in the nonempirically tuned long-range corrected density functional theory International Journal of Quantum Chemistry 113

Article first published online: 23 FEB 2012 | DOI: 10.1002/qua.24023

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Both accuracy and low computational cost are required to predict the excitation energies of real molecular complexes in organic photovoltaic cells. The time-dependent density functional theory (DFT) method is one of the promising approaches for this purpose, though its reliability strongly depends on the used xc-functional. In this article, the impact of the nonempirically tuning scheme is discussed for several LC(CAM)-DFT functionals. Tuned LC(CAM)-DFT methods are found to better reproduce the excitation energies of pentance/C60 model complex than conventional LC-DFT methods.

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