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• Pittner, J
• Demel, O
• Čársky, P
• Hubač, I
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• Demel, O
• Čársky, P
• Hubač, I
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• Demel, O
• Čársky, P
• Hubač, I

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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

Jiří Pittner ¹ , Ondřej Demel ¹ , Petr Čársky ¹  and Ivan Hubač ²

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

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