Visualization of electron density surface with electrostatic potential of molecule in Gaussview can be done according to the following steps.
1. Formatted checkpoint file (.fchk), this one can be generated from checkpoint file (.chk) as
2. Cube file (.cube), this one can be generated from .fchk file as
cubegen 0 density=scf example.fchk example.cub 40 h
cubegen 0 potential=scf example.fchk sexample.cub 40 h
Procedure.
- Read a checkpoint file (*.chk) or a formatted checkpoint file (*.fchk) into Gaussview.
- Select the Menu: Results > Surfaces/Contours...
- On the Surfaces and Contours window, in the Cubes Available: section, select the pulldown:
- Cube Actions > New Cube > Type > ESP and click Ok (change the Grid if you want a better picture).
- Repeat these Cube Actions, but now select Total Density instead of ESP.
- In a few minutes (longer for large molecules and basis sets), two entries will appear in the Cubes Available section.
- Select (highlight) Electron density from Total SCF Density.
- Then, in the Surfaces Available: section, select the pulldown: Surface Actions - New Mapped Surface.
- This opens the Surface Mapping window.
- Choose Electrostatic potential from Total SCF Density in the Cubes Available field, and check the box to Use an existing cube.
- Then click Ok. It may take a few minutes before the display appears.
Rangsiman Ketkaew