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Transition properties from the Hermitian formulation of the coupled cluster response theory

Aleksandra Tucholska

Jun 25, 20180 citations

Multireference coupled-cluster response approach for the calculation of static properties

Sourav Pal

We present in this paper a coupled-cluster method for the calculation of the response of properties of a system of various orders. This uses a multiconfigurational model space thus making it suitable for open-shell or quasidegenerate situations. We present the basic equations and the hierarchy for generating higher-order response.

Physical Review AJan 1, 198966 citations

Self-Consistent Field Response Theory and Coupled-Cluster Theory

Kasper Kristensen

Jan 1, 20110 citations

Coupled-cluster method for multideterminantal reference states

Bogumił Jeziorski, Hendrik J. Monkhorst

A general coupled-cluster method valid for arbitrary multideterminantal reference states is formulated. The resulting cluster expansion for the wave function is a generalization of that introduced by Silverstone and Sinano\ifmmode \check{g}\else \v{g}\fi{}lu and applied by Sinano\ifmmode \check{g}\else \v{g}\fi{}lu and collaborators. The connected nature of the cluster operators and the effective interaction is proven in the case when the reference space is complete, i.e., is invariant under unitary transformations of partly occupied orbitals. For incomplete reference spaces the disconnected terms appearing in the effective interaction are properly generated by the coupled-cluster theory. Approximate schemes for solving coupled-cluster equations are proposed and their relation with perturbation theory is briefly discussed.A general coupled-cluster method valid for arbitrary multideterminantal reference states is formulated. The resulting cluster expansion for the wave function is a generalization of that introduced by Silverstone and Sinano\ifmmode \check{g}\else \v{g}\fi{}lu and applied by Sinano\ifmmode \check{g}\else \v{g}\fi{}lu and collaborators. The connected nature of the cluster operators and the effective interaction is proven in the case when the reference space is complete, i.e., is invariant under unitary transformations of partly occupied orbitals. For incomplete reference spaces the disconnected terms appearing in the effective interaction are properly generated by the coupled-cluster theory. Approximate schemes for solving coupled-cluster equations are proposed and their relation with perturbation theory is briefly discussed.

Physical Review AOct 1, 1981873 citations

Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods

Jun Shen, Piotr Piecuch B

Chemical PhysicsDec 7, 201188 citations

New perspectives on unitary coupled‐cluster theory

Andrew G. Taube, Rodney J. Bartlett

Abstract The advantages and possibilities of a unitary coupled‐cluster (CC) theory are examined. It is shown that using a unitary parameterization of the wave function guarantees agreement between a sum‐over‐states polarization propagator and response theory calculation of properties of arbitrary order, as opposed to the case in conventional CC theory. Then, using the Zassenhaus expansion for noncommuting exponential operators, explicit diagrams for an extensive and variational method based on unitary CC theory are derived. Possible extensions to the approximations developed are discussed as well. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006Abstract The advantages and possibilities of a unitary coupled‐cluster (CC) theory are examined. It is shown that using a unitary parameterization of the wave function guarantees agreement between a sum‐over‐states polarization propagator and response theory calculation of properties of arbitrary order, as opposed to the case in conventional CC theory. Then, using the Zassenhaus expansion for noncommuting exponential operators, explicit diagrams for an extensive and variational method based on unitary CC theory are derived. Possible extensions to the approximations developed are discussed as well. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006

International Journal of Quantum ChemistryJan 1, 2006253 citations

Stationary multideterminantal coupled-cluster response

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