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>