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
Artikel, Zweitveröffentlichung, Verlagsversion
 | Es ist eine neuere Version dieses Eintrags verfügbar. |
Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2024 |
| Autor(en): | Buchhorn, Moritz ; Krewald, Vera |
| Art des Eintrags: | Zweitveröffentlichung |
| Titel: | AOMadillo: A program for fitting angular overlap model parameters |
| Sprache: | Englisch |
| Publikationsjahr: | 4 Juni 2024 |
| Ort: | Darmstadt |
| Publikationsdatum der Erstveröffentlichung: | 15 Januar 2024 |
| Ort der Erstveröffentlichung: | New York |
| Verlag: | Wiley |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Journal of Computational Chemistry |
| Jahrgang/Volume einer Zeitschrift: | 45 |
| (Heft-)Nummer: | 2 |
| DOI: | 10.26083/tuprints-00027187 |
| URL / URN: | https://tuprints.ulb.tu-darmstadt.de/27187 |
| Zugehörige Links: | |
| Herkunft: | Zweitveröffentlichung DeepGreen |
| Kurzbeschreibung (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. |
| Freie Schlagworte: | angular overlap model, ligand field theory, quantum chemistry, transition metals |
| Status: | Verlagsversion |
| URN: | urn:nbn:de:tuda-tuprints-271878 |
| Sachgruppe der Dewey Dezimalklassifikatin (DDC): | 000 Allgemeines, Informatik, Informationswissenschaft > 004 Informatik 500 Naturwissenschaften und Mathematik > 540 Chemie |
| Fachbereich(e)/-gebiet(e): | 07 Fachbereich Chemie 07 Fachbereich Chemie > Theoretische Chemie (am 07.02.2024 umbenannt in Quantenchemie) |
| Hinterlegungsdatum: | 04 Jun 2024 12:20 |
| Letzte Änderung: | 05 Jun 2024 09:19 |
| PPN: | |
| Export: | |
| Suche nach Titel in: | TUfind oder in Google |
Verfügbare Versionen dieses Eintrags
- AOMadillo: A program for fitting angular overlap model parameters. (deposited 04 Jun 2024 12:20) [Gegenwärtig angezeigt]
 |
Frage zum Eintrag |
Optionen (nur für Redakteure)
 |
Redaktionelle Details anzeigen |
Drucken
Impressum