This test case shows an example of running and analyzing an
FI-SAPT0/jun-cc-pvdz computation for 2,4-pentanediol (targeting the
intramolecular hydrogen bond between the two hydroxyl groups)

input.dat - the input file
output.ref - the reference output file
fsapt-ref/* - the reference F-SAPT partition. See tests/fisapt1 for more
    explanation of the "F" part of FI-SAPT
plot-ref/* - Cube file analysis to view monomer densities, difference densities
    and ESPs:

    The PSI4 fisapt0 computation produced the following files (NOTE: we
    have removed the cube files to save space in the repository):
    
    geom.xyz - the molecular geometry
    DA.cube - the interacting density of monomer A
    DB.cube - the interacting density of monomer B
    DC.cube - the interacting density of monomer C
    DFA.cube - the non-interacting density of monomer A
    DFB.cube - the non-interacting density of monomer B
    dDA.cube - the difference density DA - DFA for monomer A
    dDB.cube - the difference density DB - DFB for monomer B
    VA - the ESP corresponding to interacting monomer A
    VB - the ESP corresponding to interacting monomer B
    VC - the ESP corresponding to interacting monomer C

    Running the copy_pymol2.py (copy_pymol2.py) script created the PyMol helper
    files:
    
    run.pymol - a master file to run all sub .pymol files
    orient.pymol - a file containing the desired view. Use the "Get View"
        directive in the PyMol GUI to copy the parameters for your desired
        view and paste into this file
    vis.pymol - directives for the lighting and textures of the scene
    *pymol - files to plot and render .png images of the cube file analyses

    Running @run.pymol in PyMol created all the images:
    
    *png - FI-SAPT cube file visualizations

