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Updated: Feb 3, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Projected coupled cluster theory: Optimization of cluster amplitudes in the presence of symmetry projection
Yiheng Qiu1, Thomas M Henderson1, Jinmo Zhao1
1Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.
Abstract:
Methods which aim at universal applicability must be able to describe both weak and strong electronic correlation with equal facility. Such methods are in short supply. The combination of symmetry projection for strong correlation and coupled cluster theory for weak correlation offers tantalizing promise to account for both on an equal footing. In order to do so, however, the coupled cluster portion of the wave function must be optimized in the presence of the symmetry projection. This paper discusses how this may be accomplished, and shows the importance of doing so for both the Hubbard model Hamiltonian and the molecular Hamiltonian, all with a computational scaling comparable to that of traditional coupled cluster theory.
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