Raw output data for "Chemical design of electronic and magnetic energy scales of tetravalent praseodymium materials", DOI: 10.1038/s41467-023-38431-7 (Q6723585)

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.