Data for: Semiclassical approach to photophysics beyond Kasha's rule and vibronic spectroscopy beyond the Condon approximation. The case of azulene
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https://zenodo.org/record/5046050
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资源简介：
Data for publication: A. Prlj, T. Begušić, Z. T. Zhang, G. C. Fish, M. Wehrle, T. Zimmermann, S. Choi, J. Roulet, J.-E. Moser, and J. Vaníček, J. Chem. Theory Comput. 16 (4), 2617–2626 (2020).
Contains simulated linear absorption and emission spectra of azulene, excited-state and ground-state ab initio trajectories and single-point calculations, and results of nonadiabatic mixed quantum-classical simulations.
创建时间：
2021-07-01
