Int. J. Mol. Sci. 2001, 2(6), 281-290; doi:10.3390/i2060281
Article

Four-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the IBr Molecule

1 J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejškova 3, 18223 Prague 8, Czech Republic 2 Department of Chemical Physics, Faculty of Mathematics and Physics, Comenius University, 84215 Bratislava, Slovakia
* Author to whom correspondence should be addressed.
Received: 4 April 2001; Accepted: 3 August 2001 / Published: 19 December 2001
PDF Full-text Download PDF Full-Text [204 KB, uploaded 11 September 2008 16:07 CEST]
Abstract: We implemented the state-specific Brillouin–Wigner coupled-cluster method for the complete model space spanned by four reference configurations generated by two electrons in two active orbitals. We applied the method (together with the previously suggested a posteriori size-extensivity correction) to the calculation of spectroscopic constants of the IBr molecule, using averaged relativistic effective core potential.
Keywords: Potential curve; spectroscopic constants of IBr; multireference coupled clusters; state-specific methods; size extensivity; Brillouin–Wigner perturbation theory; intruder states

Article Statistics

Load and display the download statistics.

Citations to this Article

Cite This Article

MDPI and ACS Style

Pittner, J.; Demel, O.; Čársky, P.; Hubač, I. Four-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the IBr Molecule. Int. J. Mol. Sci. 2001, 2, 281-290.

AMA Style

Pittner J, Demel O, Čársky P, Hubač I. Four-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the IBr Molecule. International Journal of Molecular Sciences. 2001; 2(6):281-290.

Chicago/Turabian Style

Pittner, Jiří; Demel, Ondřej; Čársky, Petr; Hubač, Ivan. 2001. "Four-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the IBr Molecule." Int. J. Mol. Sci. 2, no. 6: 281-290.

Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert