I'm trying to calculate an accurate electrostatic repulsion (and possibly attraction) energy term for various small molecules, using Quantum Mechanics (QM) methods. These may include molecules such as bifuran, bipyridine, etc... I'm mainly interested in, for example, the electrostatic interaction energy of the two oxygens in a bifuran.
I've already tried using Molecular Mechanics-based methods, which use point charges (ie. GAFF charges) but they seem to be unable to account for the nuance orbital interactions, especially when molecules are in close contact. I was wondering if there exists a robust QM method, which is able to give accurate electrostatic interaction energies for molecules?