0181539 - UFCH-W 20020171 RIV US eng J - Journal Article
Pittner, Jiří - Čársky, Petr - Hubač, I.
Four-and 8-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the Singlet Oxygen.
International Journal of Quantum Chemistry. Roč. 90, - (2002), s. 1031-1037. ISSN 0020-7608. E-ISSN 1097-461X
R&D Projects: GA MŠMT OC D23.001; GA MŠMT OC D9.10; GA ČR GA203/99/D009
Institutional research plan: CEZ:AV0Z4040901
Keywords : Brillouin-Wigner perturbation theory * intruder states * singlet oxygen
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.514, year: 2002

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.
Permanent Link: http://hdl.handle.net/11104/0078094