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?
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.
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.