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Four-and 8-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the Singlet Oxygen
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SYSNO ASEP 0181539 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Four-and 8-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the Singlet Oxygen Author(s) Pittner, Jiří (UFCH-W) RID, ORCID
Čársky, Petr (UFCH-W) RID, ORCID
Hubač, I. (SK)Source Title International Journal of Quantum Chemistry. - : Wiley - ISSN 0020-7608
Roč. 90, - (2002), s. 1031-1037Number of pages 7 s. Language eng - English Country US - United States Keywords Brillouin-Wigner perturbation theory ; intruder states ; singlet oxygen Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects OC D23.001 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) OC D9.10 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA203/99/D009 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z4040901 - UFCH-W Annotation 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 obtained by the DIP STEOMCCSD and multireference (MR)-CISD methods and with experimental spectroscopic data. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2003
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