Spin-component csaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F10%3A00352290" target="_blank" >RIV/61388963:_____/10:00352290 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Spin-component csaled 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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Type

J_x - 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

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2010

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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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