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

Result code in 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>
Alternative codes found
RIV/61388963:_____/15:00446612
Result on the web
<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>

Result language
angličtina
Original language name
Extensions and applications of the A24 data set of accurate interaction energies
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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