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AOMadillo: A program for fitting angular overlap model parameters

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
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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