I am studying graphene functionalization using some substrates. I have partitioned my system into two regions (QM/MM, gaussian ONIOM scheme) and optimized the geometry of the complexes. Now for further analysis, i.e., I need to perform SPC to get the charges, energies, etc. Now there are two possibilities, either I may take the partitioned geometry with high land low layers and put them for SPC at desired level for analysis or I may take the reliable geometry as obtained from the ONIOM optimization and put them to full QM SPC at desired level for analysis. I tried both ways. Of course the results varied. I also followed some literature wherein the researchers did have mentioned about the discrepancies that may arise in the charge distributions across the boundaries due to ONIOM partitioning, but I could not find articles where authors have mentioned such issues if they also faced, or in case of ONIOM geometries, whether they took the partitioned geometry for further analysis or took reliable geometry and did full QM SPC for analysis. Can somebody provide some relevant information reg. the same.