Supplementary Material for GDB-9-Ex
- Yoo, Pilsun | Oak Ridge National Laboratory
- Lupo Pasini, Massimiliano | Oak Ridge National Laboratory
- Mehta, Kshitij | Oak Ridge National Laboratory
- Irle, Stephan | Oak Ridge National Laboratory
Description
Funding Resources
DOE Contract Number
DE-AC05-00OR22725Originating Research Organization
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)Sponsoring Organization
Office of Science (SC)Project Identifier
ORNL-LDRD LOIS ID: 11122Details
DOI
10.13139/OLCF/1985521Release Date
June 28, 2023Dataset
Dataset Type
ND Numeric DataSoftware
PythonAcknowledgements
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.
Category
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY,
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,
- 74 ATOMIC AND MOLECULAR PHYSICS,
- 97 MATHEMATICS AND COMPUTING
Keywords
- Time-dependent density-functional tight-binding (TD-DFTB),
- Predicting Excited States Molecular Properties