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

<p>This repository contains output data from the first-principles calculations reported in the following article:</p> <p><strong>Authors:</strong> 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</p> <p><strong>Title:</strong> Chemical Design of Electronic and Magnetic Energy Scales in Tetravalent Praseodymium</p> <p><strong>Published in</strong> Nature Communications at: https://doi.org/10.1038/s41467-023-38431-7</p> <p><strong>Preprint on</strong> arXiv at: https://doi.org/10.48550/arXiv.2212.10401</p> <p><strong>Description:</strong></p> <p>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 <a href="https://gitlab.com/Molcas/OpenMolcas">https://gitlab.com/Molcas/OpenMolcas</a>. For specific details about the content of the archive, please refer to the &#39;00README&#39; file included in the archive.</p> <p>&nbsp;</p> <p>&nbsp;</p>