title: Coupled-cluster theory for atoms and molecules in strong magnetic fields.
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.
authors: Department of Chemistry, Centre for Theoretical and Computational Chemistry (CTCC), University of Oslo, P.O. Box 1033, Blindern, N-0315 Oslo, Norway.
authors: Stella
authors: S
authors: Stopkowicz
authors: Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany.
authors: Jürgen
authors: J
authors: Gauss
authors: Department of Chemistry, Centre for Theoretical and Computational Chemistry (CTCC), University of Oslo, P.O. Box 1033, Blindern, N-0315 Oslo, Norway.
authors: Kai K
authors: KK
authors: Lange
authors: Department of Chemistry, Centre for Theoretical and Computational Chemistry (CTCC), University of Oslo, P.O. Box 1033, Blindern, N-0315 Oslo, Norway.
authors: Erik I
authors: EI
authors: Tellgren
authors: Department of Chemistry, Centre for Theoretical and Computational Chemistry (CTCC), University of Oslo, P.O. Box 1033, Blindern, N-0315 Oslo, Norway.
authors: Trygve
authors: T
authors: Helgaker