Quick start

1. Installation

   • Download the source from here and unpack it.

   • Setup the PATH and PYTHONPATH variables (see setpaths.bash).

   • Check for dependencies: numpy, python-openbabel (optional) and matplotlib (optional)

   • Run theo_test.bash to test if everything works.

2. Input generation

   • Use the theoinp utility for automatic input generation.

   • For more details see the program specific information

3. Run the main analysis program

   • Run analyze_tden.py for transition density matrix analysis

   • Run analyze_sden.py for state density matrix analysis

4. Graphical analysis of the results

   • Use the internal plotting routines: plot_OmFrag.py
   • Or visualize orbitals and densities using an external program