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State-specific multireference coupled-cluster theory
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DOI：10.1002/wcms.1120.png)
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摘要
En 中文
The multireference problem is considered one of the great challenges in coupled-cluster (CC) theory. Most recent developments are based on state-specific approaches, which focus on a single state and avoid some of the numerical problems of more general approaches. We review various state-of-the-art methods, including Mukherjee's state-specific multireference coupled-cluster (Mk-MRCC) theory, multireference Brillouin-Wigner coupled-cluster (MR-BWCC) theory, the MRexpT method, and internally contracted multireference coupled-cluster (ic-MRCC) theory. Related methods such as extended single-reference schemes [e. g., the complete active space coupled-cluster (CASCC) theory] and canonical transformation (CT) theory are covered as well. The comparison is done on the basis of formal arguments, implementation issues, and numerical results. Although a final and generally accepted multireference CC theory is still lacking, it is emphasized that recent developments render the new MRCC schemes useful tools for solving chemical problems. (C) 2012 John Wiley & Sons, Ltd.
Keyword:
CANONICAL TRANSFORMATION THEORY
SIZE-EXTENSIVE MODIFICATION
BODY PERTURBATION-THEORY
CONFIGURATION-INTERACTION
FOCK-SPACE
ELECTRON CORRELATION
PARALLEL IMPLEMENTATION
EXCITATION-ENERGIES
BOND-BREAKING
WAVE-FUNCTION
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期刊
W
IF:
27
论文数:
668
被引数:
1.2W
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