6.26. MO Plot window¶
Adjust the display of volume data such as molecular orbit, electrostatic potential, various cube files.
- Select the cube file you want to draw.
- Output in VRML format and open the file.
- It displays with Jmol.
- Close this window.
- Quantity pulldown menu
Specify the value of the isosurface to draw.
- 3D distribution of molecular orbitals selected by Selected MO.
- 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).
- Display MO information on the molecular surface.
- It is a three-dimensional distribution of electron density.
- Three-dimensional distribution of electrostatic potential calculated directly by electronic state calculation.
You can display the ESP on the surface of the molecule corresponding to ESP/Surface by following the steps below. (Not supported for MOPAC.)
- Check Dump cube file and select Density with Quantity.
- Pressing the Draw button creates a file called
- Select ESP with Quantity.
- When the Draw button is pressed, a file called
*_esp.cubeis created. This processor may take several minutes.
- If you open
*_den.cubein the main window of Winmostar, a window called Cube Plot will open.
- Click the … button next to File 2 to open
- Click Draw button
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.
- Specify transparency. (0: opaque, 1: transparent)
- Isosurface Value
- Specify the value of the isosurface to draw.
- Specify the number of grid points on each side.
- 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.