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 2023-05-15T17:53:52+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 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/1477840/2 unknown Taylor & Francis https://dx.doi.org/10.1080/00268976.2015.1063730 Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 CC-BY Space Science 29999 Physical Sciences not elsewhere classified FOS Physical sciences Molecular Biology Physiology FOS Biological sciences 39999 Chemical Sciences not elsewhere classified FOS Chemical sciences Immunology FOS Clinical medicine 19999 Mathematical Sciences not elsewhere classified FOS Mathematics Plant Biology Text article-journal Journal contribution ScholarlyArticle 2015 ftdatacite https://doi.org/10.6084/m9.figshare.1477840 https://doi.org/10.1080/00268976.2015.1063730 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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Space Science 29999 Physical Sciences not elsewhere classified FOS Physical sciences Molecular Biology Physiology FOS Biological sciences 39999 Chemical Sciences not elsewhere classified FOS Chemical sciences Immunology FOS Clinical medicine 19999 Mathematical Sciences not elsewhere classified FOS Mathematics Plant Biology |
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Space Science 29999 Physical Sciences not elsewhere classified FOS Physical sciences Molecular Biology Physiology FOS Biological sciences 39999 Chemical Sciences not elsewhere classified FOS Chemical sciences Immunology FOS Clinical medicine 19999 Mathematical Sciences not elsewhere classified FOS Mathematics Plant Biology 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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Space Science 29999 Physical Sciences not elsewhere classified FOS Physical sciences Molecular Biology Physiology FOS Biological sciences 39999 Chemical Sciences not elsewhere classified FOS Chemical sciences Immunology FOS Clinical medicine 19999 Mathematical Sciences not elsewhere classified FOS Mathematics Plant Biology |
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 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/1477840/2 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://dx.doi.org/10.1080/00268976.2015.1063730 |
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 https://doi.org/10.1080/00268976.2015.1063730 |
_version_ |
1766161563814723584 |