I want to visualize natural orbitals using Gaussview.
I have performed the population analysis and prepared the .fch file. When I open the file using Gaussview, I see the following attached picture.
1) Eigenvalues behind each orbital are not the occupation numbers. What are these numbers?
2) In the add type section there is not NO option. How can I visualize, for example 170th , NO?
Your precious answers is really appreciated.
Dear Maryam
The pop=savenbo keyword saves the NBOs to the checkpoint file instead of MOs. The corresponding .fchk file can be used to display the nbo in gaussview. However, beware that the NBOs in the checkpoint file are reordered with respect to the results in the output file of the gaussian calculation.
"Reordering of NBOs for storage: 6 5 8 7 15 25 1 2 3...". Then, you need to take into account the latter when the isosurfaces are displayed in gaussianview
I reccomend to use the pop=readnbo keyword and the nbo instructions at the end of the input file
$NBO PLOT FILE=NAME $END
In this way, the nbo calculation produces the files for plotting (.31, .32, .33, .34, -....), which can be used in GUIs such as Chemcraft and Multiwfn to render the NBOs with the same order as in the output file.
Regards
Diego.
Dear Diego
Thank you for your comment. But I need Just NOs, not NBOs. Have you any suggestion?
Natural atomic orbitals (NAOs) are stored in the .33 file, while natural localized molecular orbitals (NLMOs) are stored in file .39. Depending what you need, Chemcraft or Multiwfn could be used to view the NAOs and NLMOs. Otherwise, the pop=savenlmos keyword stores the nlmos in the checkpoint file for visualization in gview, taking into account the methodology above.
Best regards.
Here is a full step by step tutorial. I hope you find it useful
https://joaquinbarroso.com/2020/04/06/natural-transition-orbitals-ntos-gaussian/
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