Research Data for: "On the meaning of de-excitations in time-dependent density functional theory computations"
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https://repository.lboro.ac.uk/articles/dataset/Research_Data_for_On_the_meaning_of_de-excitations_in_time-dependent_density_functional_theory_computations_/27109336/1
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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>
提供机构：
Loughborough University
创建时间：
2024-10-01
