Fragmentation of natural orbital occupation numbers-based diagnostic of differential multireference character in complexes with hydrogen bonds.

We explore the possible route to approximate natural orbital occupation numbers-based diagnostic of differential multireference character of noncovalent energy differences by techniques based on many-body expansion. It turns out that two-body fragmentation of monomers may lead to a reasonable approximation of such a diagnostic in hydrogen-bonded complexes. The results are useful, for example, for assessment of the expected bias cancellation in energy differences of larger systems obtained by single-reference methods.