Orbital localization on a dimer system

[lhes30412]

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,

[hokru]

Could you be more precise? What is weird?

@lhes30412

guess it’s because it’s try to get the maximum localization in each atoms instead of the dimer

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.

[lhes30412]

Sorry for no reply for so long, I found out that I constrained my dimer into c2v symmetry. After set to c1, it successfully returned the reasonable result. Thanks.