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Physical Review A

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

Sourav Pal

Published Jan 1, 1989• 66 citations
Publisher

Abstract

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.
DOI
10.1103/physreva.39.39

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The recently developed bivariational coupled-cluster approach was earlier used for the derivation of equations for first-order properties in a two-body approximation. In this paper we introduce a linearized form of this approach in which the bra vector is linearized. In such a form the bivariational coupled-cluster approach reduces to the nonvariational-response-type approach, and thus it can also be more easily generalized to any higher-order property in a more extended approximation. This also gives us an alternative variational derivation of the original nonvariational-response equations of Monkhorst.
We introduce a simple coupled cluster approach for multireference and open-shell systems. In the restricted active space coupled cluster framework, the cluster operator only includes excitations from doubly occupied to virtual orbitals, and this ensures the individual operators commute among each other. The ground and excited states are obtained by diagonalisation of the coupled cluster similarity transformed Hamiltonian in a restricted active space. We demonstrate the framework for the RAS-CCSD model, where single and double excitations are included in the cluster operator, and likewise for a complete active space. We consider systems with multireference character and open-shell systems in a spin-adapted manner. The approach captures significantly more dynamical correlation than without the coupled cluster similarity transformation.
Many-body perturbation theories (MBPT) (both single and multireference), by design, are capable of representing electron correlation very well. However, the practical implementation of these methods for many-electron systems beyond a certain order is extremely difficult, if not impossible. For instance, there are hardly any calculations beyond third order at the multireference and fifth order at the single reference of perturbation theories. Thus, these methods are typically limited to systems where the higher-order electron correlation effect is not significant. A practical solution to this problem is the coupled cluster theory, which was first introduced by Coester [20] and Coester and Kümmel [21] in nuclear physics and was later adopted in the electron structure theory by Čížek [23, 106] and Paldus and Čížek [107]. The coupled-cluster (CC) theory is a non-perturbative all-order theory. This stateof-the-art theory has now been recognized as the basis of modern quantitative quantum chemistry and atomic physics for high-precision calculations. Its superior accuracy is rooted in the exponential ansatz for the wave function, which provides an energy expression that scales correctly with the number of electrons and under certain provisions leads to a faster convergence of the many-body expansion.