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Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling

[Image: see text] Herein we describe Hyperion, a new program for computing relativistic picture-change-corrected magnetic resonance parameters from scalar relativistic active space wave functions, with or without spin–orbit coupling (SOC) included a posteriori. Hyperion also includes a new orbital d...

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Detalles Bibliográficos
Autores principales: Birnoschi, Letitia, Chilton, Nicholas F.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9367016/
https://www.ncbi.nlm.nih.gov/pubmed/35776849
http://dx.doi.org/10.1021/acs.jctc.2c00257
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author Birnoschi, Letitia
Chilton, Nicholas F.
author_facet Birnoschi, Letitia
Chilton, Nicholas F.
author_sort Birnoschi, Letitia
collection PubMed
description [Image: see text] Herein we describe Hyperion, a new program for computing relativistic picture-change-corrected magnetic resonance parameters from scalar relativistic active space wave functions, with or without spin–orbit coupling (SOC) included a posteriori. Hyperion also includes a new orbital decomposition method for assisting active space selection for calculations of hyperfine coupling. For benchmarking purposes, we determine hyperfine coupling constants of selected alkali metal, transition metal, and lanthanide atoms, based on complete active space self-consistent field spin–orbit calculations in OpenMolcas. Our results are in excellent agreement with experimental data from atomic spectroscopy as well as theoretical predictions from four-component relativistic calculations.
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spelling pubmed-93670162022-08-12 Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling Birnoschi, Letitia Chilton, Nicholas F. J Chem Theory Comput [Image: see text] Herein we describe Hyperion, a new program for computing relativistic picture-change-corrected magnetic resonance parameters from scalar relativistic active space wave functions, with or without spin–orbit coupling (SOC) included a posteriori. Hyperion also includes a new orbital decomposition method for assisting active space selection for calculations of hyperfine coupling. For benchmarking purposes, we determine hyperfine coupling constants of selected alkali metal, transition metal, and lanthanide atoms, based on complete active space self-consistent field spin–orbit calculations in OpenMolcas. Our results are in excellent agreement with experimental data from atomic spectroscopy as well as theoretical predictions from four-component relativistic calculations. American Chemical Society 2022-07-01 2022-08-09 /pmc/articles/PMC9367016/ /pubmed/35776849 http://dx.doi.org/10.1021/acs.jctc.2c00257 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Birnoschi, Letitia
Chilton, Nicholas F.
Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling
title Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling
title_full Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling
title_fullStr Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling
title_full_unstemmed Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling
title_short Hyperion: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling
title_sort hyperion: a new computational tool for relativistic ab initio hyperfine coupling
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9367016/
https://www.ncbi.nlm.nih.gov/pubmed/35776849
http://dx.doi.org/10.1021/acs.jctc.2c00257
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