View results#

Once the calculation has finished, we will need some way at looking at the results!

The PDF report#

The quickest way to view the completed data is to click the corresponding calculation row in the Completed jobs panel:

../_images/view_row.png

This will open the calculation report, a preformatted PDF file that contains all of the critical calculation results:

../_images/view_benzene.png

This report that we have opened is for the geometry optimisation of Benzene. It can tell us such information as:

Calculation metadata#

../_images/view_metadata.png

The total energy of the molecule#

../_images/view_scf.png

Geometry information#

../_images/view_geometry.png

Molecular orbital information#

../_images/view_orbitals.png

Including orbital density plots:

../_images/view_orbital_plots.png

And much more besides.

An excited states report#

However, we’ve already agreed that the optimisation of Benzene is not so interesting. More interesting, perhaps, is the excited states of Pyridine:

../_images/view_pyridine.png

This report contains additional calculation results, namely:

Excited states data#

../_images/view_excited.png

Including a graph of the calculated states:

../_images/view_excited_graph.png

And a table of all the states calculated:

../_images/view_excited_table.png