Raw output data for "Chemical design of electronic and magnetic energy scales of tetravalent praseodymium materials", DOI: 10.1038/s41467-023-38431-7
Authors/Creators
- 1. School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332, USA
- 2. School of Physics, Georgia Institute of Technology, Atlanta, GA 30332, USA
- 3. Univ Rennes, CNRS ISCR (Institut des Sciences Chimiques de Rennes) - UMR 6226, F-35000 Rennes, France; A. I. Cuza University of Iași, RA-03 Laboratory (RECENT AIR), Iași 700506, Romania
- 4. Department of Chemistry, University of California, Berkeley, CA 94720, USA; Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
- 5. National High Magnetic Field Laboratory, Florida State University, Tallahassee, FL 32310, USA
- 6. Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
- 7. Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
- 8. Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260- 3000, USA
- 9. Advanced Photon Source, Argonne National Laboratory, Lemont, IL 60439, USA
- 10. School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332, USA; Nuclear and Radiological Engineering and Medical Physics Program, School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA
Description
This repository contains output data from the first-principles calculations reported in the following article:
Authors: Arun Ramanathan, Jensen Kaplan, Dumitru-Claudiu Sergentu, Jacob A. Branson, Mykhaylo Ozerov, Alexander I. Kolesnikov, Stefan G. Minasian, Jochen Autschbach, John W. Freeland, Zhigang Jiang, Martin Mourigal, Henry S. La Pierre
Title: Chemical Design of Electronic and Magnetic Energy Scales in Tetravalent Praseodymium
Published in Nature Communications at: https://doi.org/10.1038/s41467-023-38431-7
Preprint on arXiv at: https://doi.org/10.48550/arXiv.2212.10401
Description:
The archive contains raw output files generated from quantum chemistry calculations conducted using the OpenMolcas program. OpenMolcas is a freely available program that can be accessed at https://gitlab.com/Molcas/OpenMolcas. For specific details about the content of the archive, please refer to the '00README' file included in the archive.
Files
RawOutputs_Calculations_PrO6.zip
Files
(3.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:906b83b8d3669deb3b8c441155bd5adb
|
3.9 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1038/s41467-023-38431-7 (DOI)
- Preprint: 10.48550/arXiv.2212.10401 (DOI)