Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F10%3A10215954" target="_blank" >RIV/61989592:15310/10:10215954 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions.
Original language description
The same- and opposite-spin scaling parameters for the SCS-CCSD method were reparametrized on the basis of benchmark CCSD(T)/CBS set interaction energies from the S22 set. New parameters were close to the original ones but swap between the different spincomponents, being 1.11 for the opposite- and 1.28 for the same-spin component. The RMSD, and especially, the largest error for the S22 were significantly reduced in comparison with the original parametrization. These statistical factors were only slightly worse when the S22x5 test set, containing not only the equilibrium but also the non-equilibrium geometries, was used. This new method, named the SCS(MI)-CCSD (''MI'' stands for ''Molecular Interactions'') can thus be recommended for highly accurate calculations of interaction energies of various noncovalent interaction types, for which the CCSD(T)/CBS calculations are impractical.
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
<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
12
Issue of the periodical within the volume
33
Country of publishing house
GB - UNITED KINGDOM
Number of pages
4
Pages from-to
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UT code for WoS article
000281007200005
EID of the result in the Scopus database
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