The pop-up menu opened by right-clicking on a data panel contains options that apply to the table or plot displayed. The current display (table or plot) can be printed. A table can be exported to a spreadsheet format. A plot may have scaling options. Menu options can include the following items:

• Graph
• Print
• Export

Length - After clicking on this button, select two atoms or a bond, or select and then click the button. The distance (in angstroms) between atom centers is displayed along a dashed line between the atoms.

Measures can be added to the chemical system and viewed in all other properties. Measures can be viewed once a calculation has finished running. The measures buttons are located on the left edge of the scene viewer and permit you to display:

• Length (the distance between two atoms)
• Angles (between three atoms)
• Torsions (between four atoms)
• Cancel measures.

• buttons for playing and stopping the animation
• forward and backward buttons for stepping through the geometry steps of the animation
• capability to drag a set of coordinates to start a new calculation
• the length of a time delay between the frame steps of the animated sequence
• measures can be added and will update during animation
• coordinates dislplayed in the Geometry Table will update during the animation.

• buttons for playing and stopping the animation loop(s)
• a choice of Vector or animation displays
• capability to drag a set of coordinates to start a new calculation
• graph of Raman or IR spectra
• the number of animations (frame steps) in a complete sequence
• the length of a time delay between the frame steps of the animated sequence
• a slider (in the scene viewer) for setting the amplitude of motion
• symmetry labels
• coordinates dislplayed in the Geometry Table will update during the animation.

• display of the accumulating charges on the atom corresponding to the color spectrum.
• ability to select charge values from the property table and see them display on the corresponding atoms of the chemical system.
• mulliken shell charges are available for viewing if the system was computed by NWChem.

Molecular orbitals are visualized for any molecular orbital selected one at a time from the data table. Spin densities are evaluated by subtracting the total electron density due to the alpha electrons from the total electron density due to the beta electrons. Note that even for unrestricted theories, this will only result in a nonzero spin density for open shell systems.

MO display controls include

• an option to show coefficients (as a second table in the data panel) and to set a threshold cutoff value for ignoring coefficients that are below the threshold
• A pull-down menu for selecting either table or energy level diagram graph display mode.
• a pull-down menu for selecting a display mode:

  MO	isosurfaces for one selected molecular orbital
  Density	isosurfaces for total electron density (all occupied orbitals)

• Spin Density is available if you have run an unrestricted theory (for example, UHF, UDFT, UMP2) .
• a Compute button for computing the display images for the corresponding molecular orbital(s).
• a slider (in the scene viewer) for setting the value that is depicted as isosurfaces.
• symmetry labels.

Molecular orbital energies are displayed in either a table or graphical form. The molecular orbital graph displays orbitals based on their relative energies. The orbitals are also color coded to show whether they are occupied, unoccupied, or, in the case of restricted-open shell systems, partially occupied. The orbitals can also be further separated into alpha and beta orbitals and into their different symmetry group representations.

Partial charges are visualized in a color spectrum on the model of the chemical system. You can also view constraints and/or restraints added to the fitting algorithm. To copy the partial charges back to the original structure so that they can be used in further calculations, click the Assign Charges button. Partial charge data is extracted by Ecce from the <Calculation>.q file generated by NWChem.

Display controls include

• display of the partial charges on the atom corresponding to the color specturm
• ability to select charge values from the property table and see them display on the corresponding atoms of the chemical system.
• ability to view the following after an ESP calculation
  • ESP: Charge fit to the Electrostatic Potential
  • CESP: Constrained charge fit to the Electrostatic Potential
  • RESP: Restrained charge fit to the Electrostatic Potential
  • CRESP: Constrained Restrained charge fit to the Electrostatic Potential.

Shielding Tensors are visualized as a triad of orthonormal bipolar vectors oriented along the principle components of the tensor and scaled by the corresponding tensor eigenvalue. Features include

• a pull-down menu that contains the options "By Atom"
• a list of all elements in your system.

This makes it easy to view the tensors for all H atoms. You can select atoms in the table and you can also select them in the scene viewer.

The molecular polarizability is displayed using the principle components of the polarizability tensor. These are scaled by the relative magnitudes of the polarizability tensor eigenvalues. The display provides a quick method of identifying the highly polarizable orientations of the molecule.

Open a window for exporting the chemical system to a chemical system format (such as PDB, XYZ, MVM, and others) or to export the image in the scene viewer to a graphic file format (POV-Ray, Postscript, RGB, GIF, TIFF, or JPEG).

Capture an image or a sequence of images in the Scene Viewer. A series of captured images can be used for movies or animated GIF files for the web. You can capture a sequence of steps as in a geometry trace, or you can capture in real-time, as when you spin a scene. Image capture supports the following formats: POV-Ray, Postscript, RGB, GIF, TIFF and JPEG.