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arXiv · 1408.3283

Assessment of asymptotically corrected model potential scheme for charge-transfer-like excitations in oligoacenes

Wei-Tao Peng·Jeng-Da Chai
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Abstract

We examine the performance of the asymptotically corrected model potential scheme on the two lowest singlet excitation energies of acenes with different number of linearly fused benzene rings (up to 5), employing both the real-time time-dependent density functional theory and the frequency-domain formulation of linear-response time-dependent density functional theory. The results are compared with the experimental data and those calculated by long-range corrected hybrid functionals and others. The long-range corrected hybrid scheme is shown to outperform the asymptotically corrected model potential scheme for charge-transfer-like excitations.

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Wei-Tao Peng, Jeng-Da Chai. 2014-08-14. Assessment of asymptotically corrected model potential scheme for charge-transfer-like excitations in oligoacenes. https://doi.org/10.1039/c4cp02946a

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