Buchhorn, Moritz ; Krewald, Vera (2024)
AOMadillo: A program for fitting angular overlap model parameters.
In: Journal of Computational Chemistry, 2024, 45 (2)
doi: 10.26083/tuprints-00027187
Article, Secondary publication, Publisher's Version
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Item Type: | Article |
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Type of entry: | Secondary publication |
Title: | AOMadillo: A program for fitting angular overlap model parameters |
Language: | English |
Date: | 4 June 2024 |
Place of Publication: | Darmstadt |
Year of primary publication: | 15 January 2024 |
Place of primary publication: | New York |
Publisher: | Wiley |
Journal or Publication Title: | Journal of Computational Chemistry |
Volume of the journal: | 45 |
Issue Number: | 2 |
DOI: | 10.26083/tuprints-00027187 |
Corresponding Links: | |
Origin: | Secondary publication DeepGreen |
Abstract: | 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. |
Uncontrolled Keywords: | angular overlap model, ligand field theory, quantum chemistry, transition metals |
Status: | Publisher's Version |
URN: | urn:nbn:de:tuda-tuprints-271878 |
Classification DDC: | 000 Generalities, computers, information > 004 Computer science 500 Science and mathematics > 540 Chemistry |
Divisions: | 07 Department of Chemistry > Theoretische Chemie (am 07.02.2024 umbenannt in Quantenchemie) |
Date Deposited: | 04 Jun 2024 12:20 |
Last Modified: | 12 Jun 2024 06:11 |
SWORD Depositor: | Deep Green |
URI: | https://tuprints.ulb.tu-darmstadt.de/id/eprint/27187 |
PPN: | 518980758 |
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