State-specific Brillouin-Wigner Multireference Coupled Cluster Study of the F.sub.2./sub. Molecule: Assessment of the a Posteriori Size-extensivity Correction

0181198 - UFCH-W 20010113 RIV NL eng J - Článek v odborném periodiku
Pittner, Jiří - Šmydke, Jan - Čársky, Petr - Hubač, I.
State-specific Brillouin-Wigner Multireference Coupled Cluster Study of the F₂ Molecule: Assessment of the a Posteriori Size-extensivity Correction.
Journal of Molecular Structure. Theochem. Roč. 547, - (2001), s. 239-244. ISSN 0166-1280
Grant CEP: GA MŠMT OC D9.10; GA ČR GA203/99/D009
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: potential curve * spectroscopic constants of F2 * multireference coupled clusters
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 0.919, rok: 2001

We tested a posteriori correction suggested previously for the state-specific multireference Brillouin-Wigner coupled-cluster singles and doubles (MR BW CCSD) theory, to eliminate its size-extensivity error. The correction was applied to a two-reference BW CCSD model by using the cc-pVXY basis sets (X=2,3,4) and it was tested by calculating the spectroscopic constants of the F2 molecule.
Trvalý link: http://hdl.handle.net/11104/0077784