Multireference Mukherjee's coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F10%3A00356822" target="_blank" >RIV/61388955:_____/10:00356822 - isvavai.cz</a>
Result on the web
—
DOI - Digital Object Identifier
—
Alternative languages
Result language
angličtina
Original language name
Multireference Mukherjee's coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications
Original language description
We have formulated the multireference Mukherjee's coupled clusters method with triexcitations (MR MkCCSDT) in the linked version and implemented it in the ACES II program package. The assessment of the new method has been performed on the first three electronic states of the oxygen molecule, on studies of singlet-triplet gap in methylene and twisted ethylene, where a comparison with other multireference CC treatments and with experimental data is available. The MR MkCCSDT results show accuracy comparable to which can be achieved with CCSDT in single reference cases. Comparison of the previously developed MkCCSD(T) method with MkCCSDT as a reference suggests, that MkCCSD(T) might be a promising candidate for an accurate treatment of systems where the static correlation plays an important role, at least for situations where small model spaces are sufficient.
Czech name
—
Czech description
—
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
—
Result continuities
Project
<a href="/en/project/GA203%2F07%2F0070" target="_blank" >GA203/07/0070: Computer-aided implementation of multireference coupled cluster methods</a><br>
Continuities
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
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
—
Volume of the periodical
132
Issue of the periodical within the volume
15
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
—
UT code for WoS article
000276971500006
EID of the result in the Scopus database
—