Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F14%3A33152151" target="_blank" >RIV/61989592:15310/14:33152151 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/14:00432255

Výsledek na webu

<a href="http://pubs.rsc.org/en/content/articlepdf/2014/cp/c4cp02617a" target="_blank" >http://pubs.rsc.org/en/content/articlepdf/2014/cp/c4cp02617a</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c4cp02617a" target="_blank" >10.1039/c4cp02617a</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes

Popis výsledku v původním jazyce

Recently, it has become possible to apply higher-order coupled-cluster methods to polyatomic systems including molecular noncovalent complexes. Due to the steep scaling of the complexity of these calculations, the size of the basis set becomes a criticalfactor and larger systems can be calculated only in small basis sets. To obtain the most accurate results, it is necessary to use composite schemeswhere the higher-order terms are added to a baseline calculation for which a larger basis set can be used.In this work, we have examined the accuracy of composite schemes where CCSDT(Q) correction calculated in a smaller basis set is added to CCSD(T), CCSD[T] and CCSDT calculations. As a benchmark, we have used CCSDT(Q)/augcc-pVTZ interaction energies calculated in a set of 18 small noncovalent complexes. We have found that the differences between the studied schemes are small and that it is safe to make the correction in a single step starting from the CCSD(T) baseline. The basis set depen

Název v anglickém jazyce

Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes

Popis výsledku anglicky

Recently, it has become possible to apply higher-order coupled-cluster methods to polyatomic systems including molecular noncovalent complexes. Due to the steep scaling of the complexity of these calculations, the size of the basis set becomes a criticalfactor and larger systems can be calculated only in small basis sets. To obtain the most accurate results, it is necessary to use composite schemeswhere the higher-order terms are added to a baseline calculation for which a larger basis set can be used.In this work, we have examined the accuracy of composite schemes where CCSDT(Q) correction calculated in a smaller basis set is added to CCSD(T), CCSD[T] and CCSDT calculations. As a benchmark, we have used CCSDT(Q)/augcc-pVTZ interaction energies calculated in a set of 18 small noncovalent complexes. We have found that the differences between the studied schemes are small and that it is safe to make the correction in a single step starting from the CCSD(T) baseline. The basis set depen

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

16

Číslo periodika v rámci svazku

36

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

19115-19121

Kód UT WoS článku

000341299500006

EID výsledku v databázi Scopus

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