Application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co
The recently introduced multireference equation of motion (MR-EOM) approach is combined with a simple treatment of spin–orbit coupling, as implemented in the ORCA program. The resulting multireference equation of motion spin–orbit coupling (MR-EOM-SOC) approach is applied to the first-row transition...
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ftdatacite:10.6084/m9.figshare.1477840.v1 2023-05-15T17:53:50+02:00 Application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co Zhebing Liu Huntington, Lee M.J. Nooijen, Marcel 2015 https://dx.doi.org/10.6084/m9.figshare.1477840.v1 https://tandf.figshare.com/articles/journal_contribution/Application_of_the_multireference_equation_of_motion_coupled_cluster_method_including_spin_8211_orbit_coupling_to_the_atomic_spectra_of_Cr_Mn_Fe_and_Co/1477840/1 unknown Taylor & Francis https://dx.doi.org/10.1080/00268976.2015.1063730 https://dx.doi.org/10.6084/m9.figshare.1477840 Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 CC-BY Plant Biology FOS Biological sciences Mathematics FOS Mathematics Immunology FOS Clinical medicine Chemistry Physiology Molecular Biology Physics Text article-journal Journal contribution ScholarlyArticle 2015 ftdatacite https://doi.org/10.6084/m9.figshare.1477840.v1 https://doi.org/10.1080/00268976.2015.1063730 https://doi.org/10.6084/m9.figshare.1477840 2021-11-05T12:55:41Z The recently introduced multireference equation of motion (MR-EOM) approach is combined with a simple treatment of spin–orbit coupling, as implemented in the ORCA program. The resulting multireference equation of motion spin–orbit coupling (MR-EOM-SOC) approach is applied to the first-row transition metal atoms Cr, Mn, Fe and Co, for which experimental data are readily available. Using the MR-EOM-SOC approach, the splittings in each L-S multiplet can be accurately assessed (root mean square (RMS) errors of about 70 cm −1 ). The RMS errors for J -specific excitation energies range from 414 to 783 cm −1 and are comparable to previously reported J -averaged MR-EOM results using the ACESII program. The MR-EOM approach is highly efficient. A typical MR-EOM calculation of a full spin–orbit spectrum takes about 2 CPU hours on a single processor of a 12-core node, consisting of Intel XEON 2.93 GHz CPUs with 12.3 MB of shared cache memory. Text Orca DataCite Metadata Store (German National Library of Science and Technology) |
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Plant Biology FOS Biological sciences Mathematics FOS Mathematics Immunology FOS Clinical medicine Chemistry Physiology Molecular Biology Physics |
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Plant Biology FOS Biological sciences Mathematics FOS Mathematics Immunology FOS Clinical medicine Chemistry Physiology Molecular Biology Physics Zhebing Liu Huntington, Lee M.J. Nooijen, Marcel Application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co |
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Plant Biology FOS Biological sciences Mathematics FOS Mathematics Immunology FOS Clinical medicine Chemistry Physiology Molecular Biology Physics |
description |
The recently introduced multireference equation of motion (MR-EOM) approach is combined with a simple treatment of spin–orbit coupling, as implemented in the ORCA program. The resulting multireference equation of motion spin–orbit coupling (MR-EOM-SOC) approach is applied to the first-row transition metal atoms Cr, Mn, Fe and Co, for which experimental data are readily available. Using the MR-EOM-SOC approach, the splittings in each L-S multiplet can be accurately assessed (root mean square (RMS) errors of about 70 cm −1 ). The RMS errors for J -specific excitation energies range from 414 to 783 cm −1 and are comparable to previously reported J -averaged MR-EOM results using the ACESII program. The MR-EOM approach is highly efficient. A typical MR-EOM calculation of a full spin–orbit spectrum takes about 2 CPU hours on a single processor of a 12-core node, consisting of Intel XEON 2.93 GHz CPUs with 12.3 MB of shared cache memory. |
format |
Text |
author |
Zhebing Liu Huntington, Lee M.J. Nooijen, Marcel |
author_facet |
Zhebing Liu Huntington, Lee M.J. Nooijen, Marcel |
author_sort |
Zhebing Liu |
title |
Application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co |
title_short |
Application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co |
title_full |
Application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co |
title_fullStr |
Application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co |
title_full_unstemmed |
Application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of Cr, Mn, Fe and Co |
title_sort |
application of the multireference equation of motion coupled cluster method, including spin–orbit coupling, to the atomic spectra of cr, mn, fe and co |
publisher |
Taylor & Francis |
publishDate |
2015 |
url |
https://dx.doi.org/10.6084/m9.figshare.1477840.v1 https://tandf.figshare.com/articles/journal_contribution/Application_of_the_multireference_equation_of_motion_coupled_cluster_method_including_spin_8211_orbit_coupling_to_the_atomic_spectra_of_Cr_Mn_Fe_and_Co/1477840/1 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://dx.doi.org/10.1080/00268976.2015.1063730 https://dx.doi.org/10.6084/m9.figshare.1477840 |
op_rights |
Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 |
op_rightsnorm |
CC-BY |
op_doi |
https://doi.org/10.6084/m9.figshare.1477840.v1 https://doi.org/10.1080/00268976.2015.1063730 https://doi.org/10.6084/m9.figshare.1477840 |
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