== Theoretical molecule ==

Theoretical prediction for Coronene molecule modified with with four nitrogen atoms (here called as 4n-coronene). The files containing information about its geometry, how it was calculated and how the LCAO coefficients were taken are in the folder __tests/4N-coronene__. Her you can see the geometry of the molecule:

{{:4n-coronene.png|}}

LDA predicted HOMO for this molecule:

{{:4n-corornene_homo.png|}}

and LUMO:

{{:4n-coronene_lumo.png|}}

== Example test outputs ==

Example of scans over this molecule, with different probing orbitals and different scanning modes (AFM, STM, dI/dV ... ).

Scans at the energy of HOMO:

{{:homo_energy_far.png|}}
{{:homo_energy_close.png|}}

Scans at the energy of LUMO:

{{:lumo_energy_far.png|}}
{{:lumo_energy_close.png|}}