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State‐specific multireference coupled‐cluster theory
Author(s) -
Köhn Andreas,
Hanauer Matthias,
Mück Leonie Anna,
Jagau ThomasChristian,
Gauss Jürgen
Publication year - 2012
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1120
Subject(s) - coupled cluster , multireference configuration interaction , computer science , computational chemistry , density functional theory , chemistry , physics , quantum mechanics , basis set , molecule
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. © 2012 John Wiley & Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods