AOMadillo : A program for fitting angular overlap model parameters
© 2023 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 45(2023), 2 vom: 15. Jan., Seite 122-134 |
|---|---|
| 1. Verfasser: | |
| Weitere Verfasser: | |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2024
|
| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article angular overlap model ligand field theory quantum chemistry transition metals |
| Zusammenfassung: | © 2023 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. 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 |
|---|---|
| Beschreibung: | Date Revised 28.11.2023 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.27224 |