Configuration Weights in Coupled-Cluster Theory.

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Tác giả: Håkon Emil Kristiansen, Simen Kvaal, Håkon Kvernmoen, Thomas Bondo Pedersen

Ngôn ngữ: eng

Ký hiệu phân loại:

Thông tin xuất bản: United States : The journal of physical chemistry. A , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 692556

We introduce a simple definition of the weight of any given Slater determinant in the coupled-cluster state, namely as the expectation value of the projection operator onto that determinant. The definition can be applied to any coupled-cluster formulation, including conventional coupled-cluster theory, perturbative coupled-cluster models, nonorthogonal orbital-optimized coupled-cluster theory, and extended coupled-cluster theory, allowing for wave function analyses on par with configuration-interaction-based wave functions. Numerical experiments show that for single-reference systems the coupled-cluster weights are in excellent agreement with those obtained from the full configuration-interaction wave function. Moreover, the well-known insensitivity of the total energy obtained from truncated coupled-cluster models to the choice of orbital basis is clearly exposed by weights computed in the
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