Raw output data for "Chemical design of electronic and magnetic energy scales of tetravalent praseodymium materials", DOI: 10.1038/s41467-023-38431-7
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https://zenodo.org/record/7932207
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资源简介：
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.
创建时间：
2023-05-14
