Dear Users,
I am new to population analyses so please correct any misunderstanding. Is there a way to see which MOs contain individual electrons? For example, if I have a Pu(IV) atom contributing 4 spin-up 5f electrons to my system, can I see which MO is occupied by these electrons?
I did the Mulliken analysis on my converged system (PBE0/def2-TZVP) and am unsure about the populations. The MOs with major Pu f populations are the LUMO, LUMO+1, and LUMO+2 with over 89% in each case. Of course, it's not too surprising to find actinide f contributions to higher energy, unoccupied orbitals. But still, there are 4 actinide 5f electrons in my system somewhere, can I know which MO they are in?
On another note, is there a way to tell if the actinide d contributions are 6d specifically for example?
Best,
Dempsey