GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset.
- 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
Overview
Description
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.
Funding resources
DOE contract number
DE-AC05-00OR22725Originating research organization
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)Sponsoring organization
Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, Office of Advanced Scientific Computing Research, Department of EnergyDetails
DOI
10.13139/OLCF/2318314Release date
March 21, 2024Dataset
Dataset type
ND Numeric DataAcknowledgements
Users should acknowledge the OLCF in all publications and presentations that speak to work performed on OLCF resources:
This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.
Keywords
- TDDFT,
- GDB-9-Ex,
- quantum chemistry,
- AI dataset