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/2318314

This 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 Dataset

Dataset Properties

Field Value
Authors
  • Mehta, Kshitij Oak Ridge National Laboratory
  • Lupo Pasini, Massimiliano Oak Ridge National Laboratory
  • Irle, Stephan Oak Ridge National Laboratory
  • Yoo, Pilsun Oak Ridge National Laboratory
  • Ganyushin, Dmitry Oak Ridge National Laboratory
Project Identifier LRN026
Dataset Type ND Numeric Data
Keywords
  • TDDFT
  • GDB-9-Ex
  • quantum chemistry
  • AI dataset
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.