Chin Hung Lai Hi

can share your gjf, chk and out file.

Dear Chin Hung Lai,

I would not recommend using hyphens in the file name. And I suggest the following steps to convert chk file to cube:

1. formchk name_of_file.chk name_of_file.fchk

2. cubegen 8 density name_of_molecule.fchk name_of_molecule_den.cube 80

3. cubegen 8 potential name_of_molecule.fchk name_of_molecule_esp.cube 80

To plot the MEP using only the fchk file:

1. In Gaussview, open the file name_of_molecule.fchk

2. Go to results and open Surfaces/Contours

3. In Surfaces/Contours window, open Cube Actions and click New Cube

4. In Generate Cubes window, in type, select Total Density, click in Ok, and wait to load

5. In Surface actions, click New Mapped Surface and Ok. Wait to load the MEP

6. Adjust the values ​​to make MEP map the way you want it

To plot the MEP using cube files:

1. In Gaussview, open the file name_of_molecule_den.cube

2. Go to results and open Surfaces/Contours

3. In Surfaces/Contours window, open Cube Actions, click Load Cube, and open name_of_molecule_esp.cube

4. In Cube Availables, select (it will turn blue) the file cube Electron Density from Total SCF Density (...)

5. In Surface actions, click New Mapped Surface and Ok. Wait to load the MEP

6. Adjust the values ​​to make MEP map the way you want it

Best regards,

Citolino