Plotting orbital densities
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Ruairi Graham
Feb 4, 2026, 6:56:39 AM (12 days ago) Feb 4
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Dear Dirac experts,
I see that there is an old tutorial for getting a .cube file to visualise orbitals in programs such as avogadro. For context I have done KRCI on a linear diatomic (not symmetric) and want to look at the HOMO and LUMO. Is this tutorial still relevant or is there a different method to run this post processing step. I have tried to look at the **VISUAL section of the manual but not entirely sure how to form the input file so I can obtain the .cube file.
Kind regards,
Ruairi
I see that there is an old tutorial for getting a .cube file to visualise orbitals in programs such as avogadro. For context I have done KRCI on a linear diatomic (not symmetric) and want to look at the HOMO and LUMO. Is this tutorial still relevant or is there a different method to run this post processing step. I have tried to look at the **VISUAL section of the manual but not entirely sure how to form the input file so I can obtain the .cube file.
Kind regards,
Ruairi
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