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Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)
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Equation (7) can be rewritten as In the derivation, we employed the following relation: The physical meanings of the first, second, third, and fourth terms in the first equation are ground state energy, excitation energy, energy change induced by orbital relaxation, and solvation free energy, respectively.
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
When there is a large overlap between (absorption) peaks, the peak position should be affected by the relative intensities of the peaks. To approximate the peak position, the intensity-weighted mean value has been employed (see, for example, Ref. 40). In this study, by assuming that the band widths of the two absorption peaks are the same with each other, we approximated the absorption energy by taking oscillator strength-weighted value.
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Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.
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