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Int. J. Mol. Sci., Volume 2, Issue 6 (December 2001), Pages 281-294

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Open AccessArticle Four-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the IBr Molecule
Int. J. Mol. Sci. 2001, 2(6), 281-290; doi:10.3390/i2060281
Received: 4 April 2001 / Accepted: 3 August 2001 / Published: 19 December 2001
Cited by 18 | PDF Full-text (204 KB) | HTML Full-text | XML Full-text
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
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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. Full article

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Open AccessBook Review Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronic Structure Computations
Int. J. Mol. Sci. 2001, 2(6), 291-292; doi:10.3390/i2060291
Received: 1 December 2001 / Published: 20 December 2001
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Open AccessBook Review In Our Own Image: Personal Symmetry in Discovery
Int. J. Mol. Sci. 2001, 2(6), 293-294; doi:10.3390/i2060293
Received: 1 December 2001 / Published: 20 December 2001
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