Perturbative triples correction for explicitly correlated Mukherjee's state-specific coupled cluster method
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F13%3A00424324" target="_blank" >RIV/61388955:_____/13:00424324 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1080/00268976.2013.809488" target="_blank" >http://dx.doi.org/10.1080/00268976.2013.809488</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2013.809488" target="_blank" >10.1080/00268976.2013.809488</a>
Alternative languages
Result language
angličtina
Original language name
Perturbative triples correction for explicitly correlated Mukherjee's state-specific coupled cluster method
Original language description
This paper reports incorporation of the perturbative triples correction within the explicitly correlated Mukherjee's multireference coupled cluster method using the SP ansatz. In accord with the standard approximation, these corrections are not directlyentered by the correlation factor amplitudes, but the explicitly correlated part of the effective Hamiltonian is included in full. The performance of the new method is tested on singlet methylene, potential curve of fluorine molecule and automerisation barrier of cyclobutadiene. It has been found that the convergence pattern of the MkCCSD(T)-F12 results with increasing basis set is improved by approximately one cardinal number, as compared to conventional MkCCSD(T). This improvement appears at the levelof single and double excitations, whereas no significant impact of the explicit treatment of the electron correlation on the (T) correction has been observed, in analogy to a single-reference approach.
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
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
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
Molecular Physics
ISSN
0026-8976
e-ISSN
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Volume of the periodical
111
Issue of the periodical within the volume
16-17
Country of publishing house
GB - UNITED KINGDOM
Number of pages
12
Pages from-to
2477-2488
UT code for WoS article
000327954200011
EID of the result in the Scopus database
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