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Gaussian cubegen and surface generators in Gaussview seem to only allow to map the ESP on SCF densities. I used G16 for the ESP generation. I would like to plot it on the solvent accessible surface. Is there any (free) software that allows me to do that?

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The Jmol software is able to plot different surfaces.

In the example below, the system is a Mobius strip and the ESP was calculated using MOPAC but as Jmol is full compatible with Gaussian outputs, I think there will be no problem.

Mobius strip structure:

Mobius solvent-accessible surface (SAS):

Mobius electrostatic potential mapped on solvent-accessible surface:

To obtain the images above, the procedure was:

  • load the output file from MOPAC with the graphical information.
  • open the script console.
  • create the SAS with the command: isosurface ignore(solvent) sasurface 1.2
  • map the electrostatic potential on SAS with the command: isosurface resolution 6 sasurface map mep
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