/Ligand_Field

Exercise for the PC-F module at TU Darmstadt

Primary LanguageJupyter Notebook

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)