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Updated: Jan 9, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Unitary Coupled-Cluster Theory for the Treatment of Molecules in Strong Magnetic Fields
Laura Grazioli1,2,3, Marios-Petros Kitsaras2,3,4, Stella Stopkowicz3,5
1CERMICS, École Nationale des Ponts et Chaussées, 6 et 8 Avenue Blaise Pascal, Cité Descartes Cedex 2, Marne la Vallée 77455, France.
Abstract:
In coupled-cluster (CC) theory, unphysical complex energies may arise in the presence of strong magnetic fields, near conical intersections, or in systems exhibiting complex Abelian point group symmetries. This issue originates from the non-Hermitian nature of the CC energy expression. A promising solution is provided by unitary coupled-cluster (UCC) theory, which retains the advantages of an exponential parametrization while ensuring real-valued energy eigenvalues. In this work, we present an implementation of finite-field second-order (ff-UCC2) and third-order (ff-UCC3) UCC theory. We assess the performance of these truncation levels in comparison to conventional finite-field CC methods, using the methylidyne ion, water, and boric acid.
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