Research Data for: "On the meaning of de-excitations in time-dependent density functional theory computations"

Research Data for: "On the meaning of de-excitations in time-dependent density functional theory computations" by F. Plasser.Contents (folders and files are given in <b>bold</b>)<b>STRUC_*deg</b>: Parent folder for a given torsion angleFor each torsion angle subfolders for the various computations are provided, e.g., <b>PBE0.rpa</b>, <b>PBE0.tda, PBE0.uks</b>, <b>PBE.rpa</b>. Note that "<b>rpa</b>" refers to full TDDFT as this is the keyword used within Q-Chem. "<b>rpa-sing</b>" refers to a computation with only singlets in cases where the triplets had convergence issues.These containQ-Chem input/output files: <b>qchem.[in/out]</b>Coordinates: <b>coord.qcin</b>Summary of libwfa results: <b>libwfa_summ.txt</b>

配套研究数据集：F. Plasser所著《含时密度泛函理论计算中退激发的意义》（On the meaning of de-excitations in time-dependent density functional theory computations）。内容说明：文件夹与文件名称以<b>粗体</b>标注。<b>STRUC_*deg</b>：对应特定扭转角的父文件夹。针对每个扭转角，均提供了对应不同计算类型的子文件夹，例如<b>PBE0.rpa</b>、<b>PBE0.tda</b>、<b>PBE0.uks</b>及<b>PBE.rpa</b>。请注意，<b>rpa</b>指代全含时密度泛函理论（TDDFT），因该关键词为Q-Chem软件中的内置关键词；<b>rpa-sing</b>则用于三重态计算出现收敛问题的场景，即仅考虑单重态的计算任务。此类文件夹包含Q-Chem的输入与输出文件：<b>qchem.in</b>与<b>qchem.out</b>；另有分子坐标文件<b>coord.qcin</b>，以及libwfa计算结果汇总文件<b>libwfa_summ.txt</b>。