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Fragmentation of natural orbital occupation numbers‐based diagnostic of differential multireference character in complexes with hydrogen bonds
Author(s) -
Šulka Martin,
Dubecký Matúš
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26470
Subject(s) - fragmentation (computing) , character (mathematics) , computational chemistry , chemistry , atomic physics , differential (mechanical device) , physics , mathematics , computer science , geometry , thermodynamics , operating system
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.