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 bold)

STRUC_*deg: Parent folder for a given torsion angle

For each torsion angle subfolders for the various computations are provided, e.g., PBE0.rpa, PBE0.tda, PBE0.uks, PBE.rpa. Note that "rpa" refers to full TDDFT as this is the keyword used within Q-Chem. "rpa-sing" refers to a computation with only singlets in cases where the triplets had convergence issues.

These contain

• Q-Chem input/output files: qchem.[in/out]
• Coordinates: coord.qcin
• Summary of libwfa results: libwfa_summ.txt