Author Topic: Impossible to plot MOs with TmoleX  (Read 300 times)

mhodee

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Impossible to plot MOs with TmoleX
« on: October 27, 2022, 10:58:11 AM »
Good day,

I have an issue with TmoleX where when I want to calculate the surface for my Molecular Orbitals of interest.

After importing the job correctly, I go the "orbital/density plot" viewer, and when I select the MOs I want to calculate and start the calculations, the progress bar for the calculation appear, then disappear immediately and nothing is calculated, with no error messages whatsoever. Thus I cannot visualize my orbitals (or whatever I ask TmoleX to calculate) for it does not calculate anything.

The program is installed on a Mac (macOS Big Sur 11.6)

Thanks for your help

Best Regards,
Maxime

uwe

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Re: Impossible to plot MOs with TmoleX
« Reply #1 on: November 04, 2022, 04:48:27 PM »
Hello,

do you use an officially released version of TmoleX and Turbomole? TmoleX relies on a binary that is only part of the default distribution and not part of the developer version of Turbomole.

If you have a newer version of TmoleX and Turbomole, please try the following:
  • Right-click on a finished job in the list of jobs (one with a green check) and select 'Open shell'.
  • A terminal should pop up (not sure if that works under MacOS, though - it does under Linux and Windows). 
  • In that new window you are already in the right folder and the path to Turbomole is set, so just enter:
    holumo_plot
    That's a script which by default generates the plt files needed for visualization of orbitals of HOMO and LUMO. 
  • After the script ends, you should have two .plt files in the directory.
  • Back in TmoleX close the 3D viewer/builder and re-open it. 
  • Click on 'Orbital Viewer' in the tool bar. The window that allows you to select MOs and density, etc. should have a green check at the HOMO and LUMO lines of the molecular orbital table. Click the green check to visualize the orbital.

But that's just to test if plotting orbitals is working at all.
I'd recommend to contact the support to get help with TmoleX.