Data for: On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy
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Data for publication: T. Begusic, J. Vanicek, On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy, <em>J. Chem. Phys.,</em> <strong>153</strong>, 184110 (2020). Contains simulated linear and two-dimensional spectra of the S<sub>1</sub> - S<sub>0</sub> electronic transition of phenol, excited-state and ground-state ab initio trajectories at the PBE0/6-311G(d,p) level of theory, and other supporting data related to the abovementioned publication.
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Zenodo创建时间：
2020-10-23
