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# Ligand Field Theory
Exercise for the Physical Chemistry internship at TU Darmstadt
### Under construction!
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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