Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 11, Issue 14, Pages 2355-2370Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b818590p
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Funding
- National Science Foundation
- FRSF Ukraine [F25-4/013]
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This work reviews the state-specific multireference coupled-cluster (CC) approaches which have been developed as approximate methods for performing high-level quantum mechanical calculations on quasidegenerate ground and excited states of atomic and molecular systems. The term quasidegenerate refers to a state that cannot be described even in the first approximation by a single-determinant wavefunction (a Slater determinant), but requires two or more determinants for this purpose. The main challenge with applying the coupled-cluster theory to such states is in describing the electron correlation effects in the wavefunctions representing these states in a manner that is size-extensive, yet accurate and simple enough so the method can be routinely applied to small and medium-size molecular systems. We are describing how this can be accomplished within a theory that focuses on only one state of the system in a single CC calculation (the state-specific theory).
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