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

Result code in 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>
Alternative codes found
RIV/61388963:_____/14:00432255
Result on the web
<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>

Result language
angličtina
Original language name
Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes
Original language description
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
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
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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