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

Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F21%3AA22028L7" target="_blank" >RIV/61988987:17310/21:A22028L7 - isvavai.cz</a>
Výsledek na webu
<a href="https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26470" target="_blank" >https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26470</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/jcc.26470" target="_blank" >10.1002/jcc.26470</a>

Jazyk výsledku
angličtina
Název v původním jazyce
Fragmentation of natural orbital occupation numbers‐based diagnostic of differential multireference character in complexes with hydrogen bonds
Popis výsledku v původním jazyce
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.
Název v anglickém jazyce
Fragmentation of natural orbital occupation numbers‐based diagnostic of differential multireference character in complexes with hydrogen bonds
Popis výsledku anglicky
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.

Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt
<a href="/cs/project/GJ18-24321Y" target="_blank" >GJ18-24321Y: Fixed-node diffusion Monte Carlo jako referenční metoda pro velké nekovalentní systémy</a><br>
Návaznosti
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění
2021
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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