MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F13%3A10191349" target="_blank" >RIV/00216208:11310/13:10191349 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/13:00392564 RIV/61989592:15310/13:33148166
Result on the web
<a href="http://dx.doi.org/10.1002/cphc.201200850" target="_blank" >http://dx.doi.org/10.1002/cphc.201200850</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/cphc.201200850" target="_blank" >10.1002/cphc.201200850</a>

Result language
angličtina
Original language name
MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration
Original language description
The performance of the second-order MOllerPlesset perturbation theory MP2.5 and MP2.X methods, tested on the S22, S66, X40, and other benchmark datasets is briefly reviewed. It is found that both methods produce highly accurate binding energies for the complexes contained in these data sets. Both methods also provide reliable potential energy curves for the complexes in the S66 set. Among the routinely used wavefunction methods, the only other technique that consistently produces lower errors, both forstabilization energies and geometry scans, is the spin-component-scaled coupled-clusters method covering iterative single- and double-electron excitations, which is, however, substantially more computationally intensive. The structures originated from full geometrical gradient optimizations at the MP2.5 and MP2.X level of theory were confirmed to be the closest to the CCSD(T)/CBS (coupled clusters covering iterative single- and double-electron excitations and perturbative triple-electron
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
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN
1439-4235
e-ISSN
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Volume of the periodical
14
Issue of the periodical within the volume
4
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
698-707
UT code for WoS article
000316212800007
EID of the result in the Scopus database
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