Anharmonic Infrared Spectra of Thermally Excited Pyrene (C16H10): A Combined View of DFT-Based GVPT2 with AnharmonicCaOs, and Approximate DFT Molecular dynamics with DemonNano
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Dataset for the article "<em>Anharmonic Infrared Spectra of Thermally Excited Pyrene (C<sub>16</sub>H<sub>10</sub>): A Combined View of DFT-Based GVPT2 with AnharmonicCaOs, and Approximate DFT Molecular dynamics with DemonNano</em>" (DOI: 10.1016/j.jms.2021.111466) <strong>data_AC</strong> folder: data obtained with the AnharmoniCaOs package using a DFT-based quartic force field <strong>data_DFTB</strong> folder: data obtained with Molecular Dynamics running on a DFTB-based force field (provided by the DemonNano package) within each folder, the <strong>bp_T</strong> subfolder contains tabulated band positions as a function of temperature, whereas <strong>bw_T</strong> subfolder contains tabulated band widths as a function of temperature; the <strong>spectra</strong> subfolders contain actual raw computed anharmonic IR absorption spectra at various temperatures.
