CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT Methods

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F13%3A33148173" target="_blank" >RIV/61989592:15310/13:33148173 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/13:00392217
Result on the web
<a href="http://pubs.acs.org/doi/pdf/10.1021/ct3008777" target="_blank" >http://pubs.acs.org/doi/pdf/10.1021/ct3008777</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct3008777" target="_blank" >10.1021/ct3008777</a>

Result language
angličtina
Original language name
CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT Methods
Original language description
The CCSD(T) method is often called the "gold standard" of computational chemistry, because it is one of the most accurate methods applicable to reasonably large molecules. It is particularly useful for the description of noncovalent interactions where the inclusion of triple excitations is necessary for achieving a satisfactory accuracy. While it is widely used as a benchmark, the accuracy of CCSD(T) interaction energies has not been reliably quantified yet against more accurate calculations. In this work, we compare the CCSD[T], CCSD(T), and CCSD(TQ) noniterative methods with full CCSDTQ and CCSDT(Q) calculations. We investigate various types of noncovalent complexes [hydrogen-bonded (water dimer, ammonia dimer, water ... ammonia), dispersion-bound (methane dimer, methane ... ammonia), and pi-pi stacked (ethene dimer)] using various coupled-clusters schemes up to CCSDTQ in 6-31G*(0.25), 6-31G**(0.25, 0.15), and aug-cc-pVDZ basis sets. We show that CCSDT(Q) reproduces the CCSDTQ result
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
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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