I want to see how in the spiropyran molecule orbitals of the carbon atom changes during the rehybridization. But now I have only localized bond orbitals. Is it possible to obtain in Gaussian orbitals localized on atoms?
Dear Olga
Gaussian can perform NBO analysis to display localized orbitals, and you can save them to the checkpoint file. Just add pop=(nbo,savenbo) when specifying the level of theory (the line that starts with an #) and do not forget to include the route for the checkpoint file.
After the calculation is finished, open the checkpoint file directly and you can visualize the new molecular orbitals (if using GaussView, Edit -> MOs -> Visualize -> Select the MOs you want to see -> Update)
Hope you find it helpful
I am not sure you can find such localized orbitals in Gaussian...
But in ORCA you definitely can! Take a look here:
https://sites.google.com/site/orcainputlibrary/orbital-and-density-analysis
Hope it helps,
Having left off computational chemistry quite a time ago, I just note that there is quite a few way (mathematical algorithms based on physical criteria) are there to get LMOs and so do not see the problem, look up the program and you see if it were Boy's or Ruedenberg's or whatever criterion.
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