How can I calculate the SOMO value to be able to perform SOMO-HOMO calculations? When I do the HOMO LUMO calculations of the structure I'm working on (spin doublet), I see two values due to the spin state. What is required for me to do this work?
Hello.
In Gaussian, singlets by default enable the RHF calculation, higher multiplets by default enable the UHF calculation. The UHF calculation gives alpha and beta orbitals slightly shifted relative to each other in energy. You can also use the ROHF (Restricted-Open in GaussView) keyword. In this case, all doubly occupied orbitals will have the same energy of alpha and beta electrons. The single occupied orbital will have one value of energy.
I assume you are studying SOMO-HOMO inversion. In the case of calculating UHF for the alpha orbital, it will be necessary to find its spatial beta pair (by visualization).
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