6.26. MO Plot window

Adjust the display of volume data such as molecular orbit, electrostatic potential, various cube files.

File ‣ Open menu
Select the cube file you want to draw.
File ‣ Export VRML menu
Output in VRML format and open the file.
File ‣ Open Jmol menu
It displays with Jmol.
File ‣ Close menu
Close this window.
Quantity pulldown menu

Specify the value of the isosurface to draw.

  • MO
    3D distribution of molecular orbitals selected by Selected MO.
  • Surface
    Molecular surface drawn at a distance of VDW radius (not exact)
  • ESP(Population Charge)
    ESP(Population Charge) is a three-dimensional distribution of electrostatic potential calculated from the point charge after Population analysis. It works faster than ESP. If more than one type of charge exists, ESP charge (high priority) > Lowdin charge > NBO charge > User charge > Mulliken charge (low priority) is used in that order.
  • ESP(Population Charge)/Surface
    Display ESP(Population Charge) information on the molecular surface. When multiple types of charges are present, it behaves like ESP (Population Charge).
  • MO/Surface
    Display MO information on the molecular surface.
  • Density
    It is a three-dimensional distribution of electron density.
  • ESP
    Three-dimensional distribution of electrostatic potential calculated directly by electronic state calculation.

Hint

You can display the ESP on the surface of the molecule corresponding to ESP/Surface by following the steps below. (Not supported for MOPAC.)

  1. Check Dump cube file and select Density with Quantity.
  2. Pressing the Draw button creates a file called *_den.cube.
  3. Select ESP with Quantity.
  4. When the Draw button is pressed, a file called *_esp.cube is created. This processor may take several minutes.
  5. If you open *_den.cube in the main window of Winmostar, a window called Cube Plot will open.
  6. Click the … button next to File 2 to open *_esp.cube.
  7. Click Draw button

Hint

If you have the Cubegen program included with Gaussian for Windows, you can speed up the display of ESP. In the Cubegen window that appears when you open a Cube file, check the Use Gaussian’s cubegen checkbox.

Selected MO
Specify the number of the molecular orbit to be drawn. Selecting a molecular orbital with Energy Level Diagram window will set the value in this location.
Show Diagram button
Energy Level Diagram window is displayed.
alpha/beta button
Select a spin.
Draw Style pulldown menu
Display the isosurface in grid (Mesh) or solid (Solid) model.
Transparency
Specify transparency. (0: opaque, 1: transparent)
Isosurface Value
Specify the value of the isosurface to draw.
Points
Specify the number of grid points on each side.
Scale
Specify the scaling factor that specifies the range to be drawn.
Draw boundary check box
Draw a line on the boundary of the cube file. It is mainly used for band calculation such as Quantum ESPRESSO, OpenMX.
Draw contour Map check box
Draw a contour line on the specified section.
Dump cube file check box
When you press the Draw button, cube file is output at the same time as drawing.
Draw button
Draw the volume data using Winmostar Viewer.
Close button
Close this window.