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International Journal of Molecular Sciences, Vol.2, No.6, 281-290, 2001
Four-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the IBr Molecule
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