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AOMadillo: A program for fitting angular overlap model parameters.

Moritz Buchhorn1, Vera Krewald1

  • 1Theoretische Chemie, Technische Universität Darmstadt, Darmstadt, Germany.

Journal of Computational Chemistry
|September 28, 2023
PubMed
Summary
This summary is machine-generated.

AOMadillo automates angular overlap model (AOM) parameterization for ligand field theory (LFT) calculations. This software streamlines fitting AOM parameters using quantum chemical data, simplifying complex spectroscopic analysis.

Keywords:
angular overlap modelligand field theoryquantum chemistrytransition metals

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Area of Science:

  • Computational Chemistry
  • Spectroscopy
  • Inorganic Chemistry

Background:

  • The angular overlap model (AOM) is a key parameterization scheme in ligand field theory (LFT).
  • Manual AOM parameterization can be time-consuming and iterative.
  • Quantum chemical calculations provide valuable data for d-d transitions in transition metal complexes.

Purpose of the Study:

  • To introduce AOMadillo, a software package for automating AOM parameterization.
  • To facilitate the interfacing of ab initio LFT calculations with AOM fitting.
  • To simplify the analysis of spectroscopic data for transition metal complexes.

Main Methods:

  • AOMadillo interfaces with ORCA quantum chemistry software output.
  • It performs least-squares fitting for selected AOM parameterizations.
  • Geometric parameter scans and complex set evaluations are automated.

Main Results:

  • AOMadillo automates many tedious steps in AOM parameterization.
  • The software enables convenient evaluation of geometric parameters.
  • It allows for efficient assessment of various parameter sets and similar complexes.

Conclusions:

  • AOMadillo significantly simplifies and accelerates the AOM parameterization process.
  • The software enhances the utility of quantum chemical calculations for LFT studies.
  • It provides a configurable and efficient tool for spectroscopic analysis of transition metal complexes.