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Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets
We present a spin‐orbit configuration interaction program which has been tailored for the description of the magnetic properties of polynuclear metal complexes with partially filled d‐ and f‐shells. The spin‐orbit operators are directly included in the configuration interaction program based on Slat...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
John Wiley and Sons Inc.
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9298407/ https://www.ncbi.nlm.nih.gov/pubmed/34505748 http://dx.doi.org/10.1002/cphc.202100648 |
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author | Bodenstein, Tilmann Heimermann, Andreas Fink, Karin van Wüllen, Christoph |
author_facet | Bodenstein, Tilmann Heimermann, Andreas Fink, Karin van Wüllen, Christoph |
author_sort | Bodenstein, Tilmann |
collection | PubMed |
description | We present a spin‐orbit configuration interaction program which has been tailored for the description of the magnetic properties of polynuclear metal complexes with partially filled d‐ and f‐shells. The spin‐orbit operators are directly included in the configuration interaction program based on Slater‐determinants. The lowest states are obtained by a Block‐Davidson‐type diagonalisation. The usage of localised active orbitals enables the construction of start vectors from tensor products of single‐center wave functions that already include spin‐orbit interaction. This allows for an analysis of the role and the interplay of the different metal centres. Furthermore, in case of weak coupling of the metal centres these tensor products are already close to the final wave functions ensuring fast convergence. In combination with a two‐layer hybrid parallelisation, this makes the program highly efficient. Based on the spin‐orbit coupled wave functions, magnetic D‐tensors, g‐tensors and temperature‐dependent susceptibilities can be calculated. The applicability and performance of the program is shown exemplarily on a trinuclear transition metal (Co(II)V(II)Co(II)) complex. |
format | Online Article Text |
id | pubmed-9298407 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | John Wiley and Sons Inc. |
record_format | MEDLINE/PubMed |
spelling | pubmed-92984072022-07-21 Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets Bodenstein, Tilmann Heimermann, Andreas Fink, Karin van Wüllen, Christoph Chemphyschem Articles We present a spin‐orbit configuration interaction program which has been tailored for the description of the magnetic properties of polynuclear metal complexes with partially filled d‐ and f‐shells. The spin‐orbit operators are directly included in the configuration interaction program based on Slater‐determinants. The lowest states are obtained by a Block‐Davidson‐type diagonalisation. The usage of localised active orbitals enables the construction of start vectors from tensor products of single‐center wave functions that already include spin‐orbit interaction. This allows for an analysis of the role and the interplay of the different metal centres. Furthermore, in case of weak coupling of the metal centres these tensor products are already close to the final wave functions ensuring fast convergence. In combination with a two‐layer hybrid parallelisation, this makes the program highly efficient. Based on the spin‐orbit coupled wave functions, magnetic D‐tensors, g‐tensors and temperature‐dependent susceptibilities can be calculated. The applicability and performance of the program is shown exemplarily on a trinuclear transition metal (Co(II)V(II)Co(II)) complex. John Wiley and Sons Inc. 2021-11-05 2022-01-05 /pmc/articles/PMC9298407/ /pubmed/34505748 http://dx.doi.org/10.1002/cphc.202100648 Text en © 2021 The Authors. ChemPhysChem published by Wiley-VCH GmbH https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc-nd/4.0/ (https://creativecommons.org/licenses/by-nc-nd/4.0/) License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made. |
spellingShingle | Articles Bodenstein, Tilmann Heimermann, Andreas Fink, Karin van Wüllen, Christoph Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets |
title | Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets |
title_full | Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets |
title_fullStr | Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets |
title_full_unstemmed | Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets |
title_short | Development and Application of a Complete Active Space Spin‐Orbit Configuration Interaction Program Designed for Single Molecule Magnets |
title_sort | development and application of a complete active space spin‐orbit configuration interaction program designed for single molecule magnets |
topic | Articles |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9298407/ https://www.ncbi.nlm.nih.gov/pubmed/34505748 http://dx.doi.org/10.1002/cphc.202100648 |
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