Multireference Brillouin-Wigner coupled-cluster theory Hilbert space formulation
Conference
·
OSTI ID:447541
- Comenius Univ., Bratislava (Slovakia)
Recently developed Brillouin-Wigner coupled-cluster theory is extended to the multireference case. We formulate both, {open_quotes}single-root{close_quotes} as well as {open_quotes}multi-root{close_quotes} multireference Brillouin-Wigner coupled-cluster theory (MR BWCC) and we discuss its equivalence with existing MR theories based on the Bloch equation. Using the Hilbert space approach to the wave operator we present the MR BWCCSD method, i.e. coupled-cluster method with the inclusion of singly and doubly excited cluster components. The behavior of MR BWCCSD method is tested on the H4 model system with the 2-dimensional model space spanned by two closed-shell type configurations.
- OSTI ID:
- 447541
- Report Number(s):
- CONF-960343--
- Country of Publication:
- United States
- Language:
- English
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