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

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
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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 Potential curve; spectroscopic constants of IBr; multireference coupled clusters; state-specific methods; size extensivity; Brillouin–Wigner perturbation theory; intruder states
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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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.

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