It is very easy to use and can generate Graphviz input files for the visualization of results. In styrene.out, you can find orbital energies and coefficients, atomic densities, bond orders, and pi ...

core orbital charges from NPA for the first excited state (a.u.) _ES_root_NPA_total: _ES_root_NPA_core + _ES_root_NPA_valence + _ES_root_NPA_Rydberg _ES_root_NPA_valence: valence orbital charges from ...