Orbital localization on a dimer system

#1

Hello,

I’m trying to obtained localized orbitals on an ethylene dimer system.
But the results get from the Boys and Pipek-Mizey localization is quite weird.
I guess it’s because it’s try to get the maximum localization in each atoms instead of the dimer.
Are there any options that I can adjust this?

Thanks,

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#2

Could you be more precise? What is weird?

Boys and PM are very different in how they localize the orbitals. PM should give you the more chemical results (proper sigma-pi separation) for ethylene.

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