GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset.
10.13139/OLCF/2318314This dataset contains data-intensive quantum chemical electronic structure calculations for 96,766 organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Time Dependent Density Functional Theory (TDDFT) first principles method using the ORCA software. It provides UV-vis spectra calculations of molecules with a high level of accuracy. The optical spectra behavior was collected based on the optimized molecular geometries in the DFTB method with 3ob parameters. All calculations utilized the def2-TZVP basis sets with the auxiliary def2/J and def2-TZVP/C basis sets. The time-dependent density-functional theory (TDDFT) approach with the PBE0 exchange-correlation functional and ORCAs default integration grid was employed. For the excitation energy calculations, the lowest 50 excitation states were calculated.
Published: 2024-03-21 12:53:22 Download DatasetDataset Properties
Field | Value |
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Authors |
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Project Identifier | LRN026 |
Dataset Type | ND Numeric Data |
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Originating Organizations | Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States) |
Sponsoring Organizations | Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, Office of Advanced Scientific Computing Research, Department of Energy |
DOE Contract | DE-AC05-00OR22725 |
Acknowledgements
Papers using this dataset are requested to include the following text in their acknowledgements:
*Support for 10.13139/OLCF/2318314 is provided by the U.S. Department of Energy, project LRN026 under Contract DE-AC05-00OR22725. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility.