Extensions and applications of the A24 data set of accurate interaction energies

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F15%3A33157055" target="_blank" >RIV/61989592:15310/15:33157055 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/15:00446612

Výsledek na webu

<a href="http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp03151f" target="_blank" >http://pubs.rsc.org/en/content/articlehtml/2015/cp/c5cp03151f</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c5cp03151f" target="_blank" >10.1039/c5cp03151f</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Extensions and applications of the A24 data set of accurate interaction energies

Popis výsledku v původním jazyce

The A24 data set (Rezac. and Hobza, J. Chem. Theory Comput. 2013, 9, 2151-2155) is a set of non-covalent complexes large enough to showcase various types of interactions yet small enough to make highly accurate calculations possible. It is intended for the testing of accurate computational methods which are then used as a benchmark in larger model systems. In this work, we improve the best estimate of the interaction energies in the set by updating their CCSD(T)/CBS and CCSDT(Q) components with calculations in larger basis sets. The data set is then used to test a large number of composite CCSD(T) approaches. Special attention is paid to the use of the explicitly correlated MP2-F12 method in these composite calculations. It is shown that an accuracy of1-2% can be achieved with setups applicable to larger molecules. The effect of frozen natural orbital approximation on the accuracy of composite CCSD(T)/CBS calculations is also quantified. In four trivially saturated complexes where CCS

Název v anglickém jazyce

Extensions and applications of the A24 data set of accurate interaction energies

Popis výsledku anglicky

The A24 data set (Rezac. and Hobza, J. Chem. Theory Comput. 2013, 9, 2151-2155) is a set of non-covalent complexes large enough to showcase various types of interactions yet small enough to make highly accurate calculations possible. It is intended for the testing of accurate computational methods which are then used as a benchmark in larger model systems. In this work, we improve the best estimate of the interaction energies in the set by updating their CCSD(T)/CBS and CCSDT(Q) components with calculations in larger basis sets. The data set is then used to test a large number of composite CCSD(T) approaches. Special attention is paid to the use of the explicitly correlated MP2-F12 method in these composite calculations. It is shown that an accuracy of1-2% can be achieved with setups applicable to larger molecules. The effect of frozen natural orbital approximation on the accuracy of composite CCSD(T)/CBS calculations is also quantified. In four trivially saturated complexes where CCS

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

2015

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

17

Číslo periodika v rámci svazku

29

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

19268-19277

Kód UT WoS článku

000358207400043

EID výsledku v databázi Scopus

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