Four-and 8-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the Singlet Oxygen.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F02%3A54020171" target="_blank" >RIV/61388955:_____/02:54020171 - isvavai.cz</a>
Alternative codes found
RIV/47813059:19240/02:#0001980
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Four-and 8-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the Singlet Oxygen.
Original language description
We developed and implemented the state-specific Brillouin-Wigner coupled-cluster theory restricted to single and double excitations (BWCCSD) method for a general number of closed- and open-shell reference configurations. The method (together with the previously suggested a posteriori size-extensivity correction) is applied to the calculation of oxygen molecule in the X(3)Sigma(g)(-), a(1)Delta(g), and b(1)YSigma(g)(+) states, and results of this multireference treatment are compared with those obtainedby the DIP STEOMCCSD and multireference (MR)-CISD methods and with experimental spectroscopic data.
Czech name
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Czech description
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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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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)

Publication year
2002
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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