U.S. Department of EnergyOffice of Scientific and Technical Information
GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset.
Abstract
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.
- Authors:
- Publication Date:
- Other Number(s):
- TDDFT, GDB-9-Ex, quantum chemistry, AI dataset
- DOE Contract Number:
- DE-AC05-00OR22725
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
- Sponsoring Org.:
- Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, Office of Advanced Scientific Computing Research, Department of Energy
- Keywords:
- TDDFT, GDB-9-Ex, quantum chemistry, AI dataset
- OSTI Identifier:
- 2318314
- DOI:
- https://doi.org/10.13139/OLCF/2318314
Citation Formats
Mehta, Kshitij, Lupo Pasini, Massimiliano, Irle, Stephan, Yoo, Pilsun, and Ganyushin, Dmitry. GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset.. United States: N. p., 2024.
Web. doi:10.13139/OLCF/2318314.
Mehta, Kshitij, Lupo Pasini, Massimiliano, Irle, Stephan, Yoo, Pilsun, & Ganyushin, Dmitry. GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset.. United States. doi:https://doi.org/10.13139/OLCF/2318314
Mehta, Kshitij, Lupo Pasini, Massimiliano, Irle, Stephan, Yoo, Pilsun, and Ganyushin, Dmitry. 2024.
"GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset.". United States. doi:https://doi.org/10.13139/OLCF/2318314. https://www.osti.gov/servlets/purl/2318314. Pub date:Thu Mar 28 00:00:00 EDT 2024
@article{osti_2318314,
title = {GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset.},
author = {Mehta, Kshitij and Lupo Pasini, Massimiliano and Irle, Stephan and Yoo, Pilsun and Ganyushin, Dmitry},
abstractNote = {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.},
doi = {10.13139/OLCF/2318314},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Mar 28 00:00:00 EDT 2024},
month = {Thu Mar 28 00:00:00 EDT 2024}
}