Abstract
Recently developed Brillouin—Wigner coupled-cluster theory (I. Hubač and P. Neogrády: Phys. Rev. A 50, 4558 (1994)) is extended to the multireference case using the Hilbert space approach. We present two computational strategies, namely the ‘multi-root’ as well as ‘single-root’ formulations of the multireference Brillouin—Wigner coupled-cluster (MR BWCC) theory and we discuss their relations to existing multireference coupled-cluster (MR CC) theories. We show that the multi-root formulation of the MR BWCC theory is equivalent to existing MR CC theories while the single-root formulation does not have such an analogy. Using the Hilbert space approach to the wave operator we present basic equations of the MR BWCCSD approximation, i.e. a coupled-cluster method with the inclusion of singly and doubly excited cluster components.
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Mášik, J., Hubač, I. (1997). Multireference Brillouin—Wigner Coupled-Cluster Theory: Hilbert Space Approach. In: McWeeny, R., Maruani, J., Smeyers, Y.G., Wilson, S. (eds) Quantum Systems in Chemistry and Physics. Trends in Methods and Applications. Topics in Molecular Organization and Engineering, vol 16. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-4894-8_16
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DOI: https://doi.org/10.1007/978-94-011-4894-8_16
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