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Article ID: 242 - Last Modified:

I want to generate orbitals from NBO, but when I add the PLOT keyword to the NBO section to plot the orbitals, I cannot find the orbital output files. Where are they?

To keep files generated by NBO, run the calculation at the command line using the -SAVE option. This option creates a .zip file in your job submission directory. If you do this the NBO files should be present. This is required as our software doesn't know about all the NBO files that are produced. You can write the Jaguar input files from Maestro by choosing Write from the Settings button on the Job toolbar in the Jaguar panel, and then run the job with

$SCHRODINGER/jaguar run input.in -SAVE

The orbitals must be displayed with the NBO viewer. Maestro cannot read NBO orbital files.

Keywords: NBO analysis, orbitals, plot, output, Maestro

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