Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the "Gold Standard," CCSD(T) at the Complete Basis Set Limit?
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F13%3A33148161" target="_blank" >RIV/61989592:15310/13:33148161 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/13:00394196
Result on the web
<a href="http://pubs.acs.org/doi/abs/10.1021/ct400057w" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/ct400057w</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct400057w" target="_blank" >10.1021/ct400057w</a>
Alternative languages
Result language
angličtina
Original language name
Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the "Gold Standard," CCSD(T) at the Complete Basis Set Limit?
Original language description
We have quantified the effects of approximations usually made even in accurate CCSD(T)/CBS calculations of noncovalent interactions, often considered as the "gold standard" of computational chemistry. We have investigated the effect of excitation seriestruncation, frozen core approximation, and relativistic effects in a set of 24 model complexes. The final CCSID(T) results at the complete basis set limit with corrections to these approximations are the most accurate estimate of the true interaction energies in noncovalent complexes available. The average error due to these approximations was found to be about 1.5% of the interaction energy.
Czech name
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Czech description
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Classification
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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Result continuities
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)
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Theory and Computation
ISSN
1549-9618
e-ISSN
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Volume of the periodical
9
Issue of the periodical within the volume
5
Country of publishing house
US - UNITED STATES
Number of pages
5
Pages from-to
2151-2155
UT code for WoS article
000319184800001
EID of the result in the Scopus database
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