Quick start

  1. install the code following the installation instructions

  2. download the input file for tutorial 1

  3. run koopmans ozone.json

Having done this, you have run your very first Koopmans calculation! You will see that a number of files have been generated. These contain the outputs of the calculation. For example, the ionisation potential and electron affinity of ozone are given by the negative of the HOMO and LUMO listed in the file final/ki_final.cpo. For more details, see tutorial 1.