Nový článek Martina Šulky a Matúše Dubeckého

Fragmentation of natural orbital occupation numbers‐based diagnostic of differential multireference character in complexes with hydrogen bonds
(Wiley)

Martin Šulka, Matúš Dubecký

Abstract

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.