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)