0181334 - UFCH-W 20010260 RIV US eng J - Článek v odborném periodiku
Pittner, Jiří - Demel, Ondřej - Čársky, Petr - Hubač, I.
Four-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the IBr Molecule.
International Journal of Molecular Sciences. Roč. 2, - (2001), s. 281-290. ISSN 1422-0067. E-ISSN 1422-0067
Grant CEP: GA MŠMT OC D9.10; GA ČR GA203/99/D009; GA AV ČR IAA4040108
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: spectroscopic constants of Ibr * multireference coupled-clusters * Brillouin-Wigner perturbation theory
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie

We implemented the state-specific Brillouin-Wigner coupled-cluster method for the complete model space spawned by four reference configurations generated by two electrons in two active orbitals. We applied the method (together with previously suggested a posteriori size-extensivity correction) to the calculation of spectroscopic constants of the Ibr molecule, using a relativistic effective core potential.
Trvalý link: http://hdl.handle.net/11104/0077916