Quick start
install the code following the installation instructions
download the
input file for tutorial 1
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.