Four-and 8-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the Singlet Oxygen.
Result 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.
Keywords
Brillouin-Wigner perturbation theoryintruder statessinglet oxygen
The result's identifiers
Result code in IS VaVaI
Alternative codes found
RIV/47813059:19240/02:#0001980
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
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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Classification
Type
Jx - 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)
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2002
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
International Journal of Quantum Chemistry
ISSN
0020-7608
e-ISSN
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Volume of the periodical
90
Issue of the periodical within the volume
N/A
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
1031-1037
UT code for WoS article
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EID of the result in the Scopus database
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Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2002