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, 1, 1 and 2
Received: 4 April 2001; Accepted: 3 August 2001 / Published: 19 December 2001
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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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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.

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