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Ligand Field Theory

Exercise for the Physical Chemistry internship at TU Darmstadt

The exercise sheet you are going to work with is the Jupyter notebook Ligand_field_theory.ipynb. Everything including running the ab initio calculations can be done in there. Directories Cr_* contain input files for the ab initio calculations which are also intendet to be run in these directories. Source code of the exercise can be found in the LF_functions.jl file.

Instructions:

If you want to run the exercise on your laptop you will need to install the following:

  • Jupyter Notebook
  • Julia language with packages:
    • Luxor, Plots
    • DataFrames
    • LaTeXStrings
    • WignerSymbols, SphericalHarmonics
  • ORCA v5.0.x (and export a variable $ORCADIR with the binaries)

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