AOMadillo: A program for fitting angular overlap model parameters
The angular overlap model (AOM) is an established parameterization scheme within ligand field theory (LFT). In principle, its application is fairly straightforward, but can be tedious and involve a trial‐and‐error approach to identify and judge the best set of parameters. With the availability of qu...
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ftulbdarmstadt:oai:tuprints.ulb.tu-darmstadt.de:27187 2024-09-09T20:02:20+00:00 AOMadillo: A program for fitting angular overlap model parameters Buchhorn, Moritz Krewald, Vera 2024-06-04 text http://tuprints.ulb.tu-darmstadt.de/27187/ https://tuprints.ulb.tu-darmstadt.de/27187/1/JCC_JCC27224.pdf https://doi.org/10.26083/tuprints-00027187 en eng Wiley https://tuprints.ulb.tu-darmstadt.de/27187/1/JCC_JCC27224.pdf Buchhorn, Moritz <http://tuprints.ulb.tu-darmstadt.de/view/person/Buchhorn=3AMoritz=3A=3A.html> Krewald, Vera <http://tuprints.ulb.tu-darmstadt.de/view/person/Krewald=3AVera=3A=3A.html> (2024)AOMadillo: A program for fitting angular overlap model parameters. In: Journal of Computational Chemistry, 2024, 45 (2) doi:10.26083/tuprints-00027187 <https://doi.org/10.26083/tuprints-00027187> Article, Secondary publication, Publisher's Version CC BY-NC 4.0 International - Creative Commons, Attribution NonCommercial info:eu-repo/semantics/openAccess Article NonPeerReviewed info:eu-repo/semantics/article 2024 ftulbdarmstadt https://doi.org/10.26083/tuprints-00027187 2024-06-18T23:51:25Z The angular overlap model (AOM) is an established parameterization scheme within ligand field theory (LFT). In principle, its application is fairly straightforward, but can be tedious and involve a trial‐and‐error approach to identify and judge the best set of parameters. With the availability of quantum chemical methods to predict d‐d transitions in transition metal complexes, a rich source of computational spectroscopic data with unambiguous assignments to electronic states is available. Herein, we present AOMadillo, a software package that is designed to interface the output of ab initio LFT calculations from the ORCA suite of programs and performs a least‐squares fit for a chosen AOM parameterization. Many steps of the AOM parameterization are automated, so that scans of geometric parameters and evaluations of sets of similar complexes are convenient. The fitting routine is highly configurable, allowing the efficient evaluation of different parameter sets. Article in Journal/Newspaper Orca TU Darmstadt: tuprints |
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TU Darmstadt: tuprints |
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ftulbdarmstadt |
language |
English |
description |
The angular overlap model (AOM) is an established parameterization scheme within ligand field theory (LFT). In principle, its application is fairly straightforward, but can be tedious and involve a trial‐and‐error approach to identify and judge the best set of parameters. With the availability of quantum chemical methods to predict d‐d transitions in transition metal complexes, a rich source of computational spectroscopic data with unambiguous assignments to electronic states is available. Herein, we present AOMadillo, a software package that is designed to interface the output of ab initio LFT calculations from the ORCA suite of programs and performs a least‐squares fit for a chosen AOM parameterization. Many steps of the AOM parameterization are automated, so that scans of geometric parameters and evaluations of sets of similar complexes are convenient. The fitting routine is highly configurable, allowing the efficient evaluation of different parameter sets. |
format |
Article in Journal/Newspaper |
author |
Buchhorn, Moritz Krewald, Vera |
spellingShingle |
Buchhorn, Moritz Krewald, Vera AOMadillo: A program for fitting angular overlap model parameters |
author_facet |
Buchhorn, Moritz Krewald, Vera |
author_sort |
Buchhorn, Moritz |
title |
AOMadillo: A program for fitting angular overlap model parameters |
title_short |
AOMadillo: A program for fitting angular overlap model parameters |
title_full |
AOMadillo: A program for fitting angular overlap model parameters |
title_fullStr |
AOMadillo: A program for fitting angular overlap model parameters |
title_full_unstemmed |
AOMadillo: A program for fitting angular overlap model parameters |
title_sort |
aomadillo: a program for fitting angular overlap model parameters |
publisher |
Wiley |
publishDate |
2024 |
url |
http://tuprints.ulb.tu-darmstadt.de/27187/ https://tuprints.ulb.tu-darmstadt.de/27187/1/JCC_JCC27224.pdf https://doi.org/10.26083/tuprints-00027187 |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://tuprints.ulb.tu-darmstadt.de/27187/1/JCC_JCC27224.pdf Buchhorn, Moritz <http://tuprints.ulb.tu-darmstadt.de/view/person/Buchhorn=3AMoritz=3A=3A.html> Krewald, Vera <http://tuprints.ulb.tu-darmstadt.de/view/person/Krewald=3AVera=3A=3A.html> (2024)AOMadillo: A program for fitting angular overlap model parameters. In: Journal of Computational Chemistry, 2024, 45 (2) doi:10.26083/tuprints-00027187 <https://doi.org/10.26083/tuprints-00027187> Article, Secondary publication, Publisher's Version |
op_rights |
CC BY-NC 4.0 International - Creative Commons, Attribution NonCommercial info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.26083/tuprints-00027187 |
_version_ |
1809934294860169216 |