AOMadillo: A program for fitting angular overlap model parameters

• Published in: Journal of Computational Chemistry
• Main Authors: Buchhorn, Moritz, Krewald, Vera
• Other Authors: Deutsche Forschungsgemeinschaft
• Format: Article in Journal/Newspaper
• Language: English
• Published: Wiley 2023
• Subjects: Orca
• Online Access: http://dx.doi.org/10.1002/jcc.27224; https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.27224

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.