Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F08%3A00329382" target="_blank" >RIV/61388955:_____/08:00329382 - 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
Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations
Original language description
We have formulated and implemented the multireference Mukherjee's coupled cluster method with connected singles, doubles, and perturbative triples [MR MkCCSD(T)] in the ACES II program package. Assessment of the new method has been performed on the firstthree electronic states of the oxygen molecule and on the automerization barrier of cyclobutadiene, where a comparison with other multireference CC treatments and with experimental data where available. The MR MkCCSD(T) method seems to be a promising candidate for an accurate, yet computationally tractable, treatment of systems where the static correlation plays an important role.
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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2008
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 Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
129
Issue of the periodical within the volume
18
Country of publishing house
US - UNITED STATES
Number of pages
24
Pages from-to
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UT code for WoS article
000260944300007
EID of the result in the Scopus database
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