I am doing some computational work at the moment, including electronic population analysis.
I recently came across some COOP (Crystal Orbital Overlap Population) data results, and I was wondering if they can be used for discrete molecules to determine bonding/anti-bonding interactions between groups? In my case, I have isolated molecules, and not at all extended structure. Does someone know if COOP data can be used for isolated models, and with which limitations?
Thank you for your help