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Updated: Apr 5, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Coupled-cluster theory for atoms and molecules in strong magnetic fields
Stella Stopkowicz1, Jürgen Gauss2, Kai K Lange1
1Department of Chemistry, Centre for Theoretical and Computational Chemistry (CTCC), University of Oslo, P.O. Box 1033, Blindern, N-0315 Oslo, Norway.
Abstract:
An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges for the implementation stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the angular momentum operator, due to which the wave function becomes complex and which introduces a gauge-origin dependence. For this reason, an implementation of a complex CC code is required together with the use of gauge-including atomic orbitals to ensure gauge-origin independence. Results of coupled-cluster singles-doubles-perturbative-triples (CCSD(T)) calculations are presented for atoms and molecules with a focus on the dependence of correlation and binding energies on the magnetic field.
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