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Updated: Aug 15, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields
Florian Hampe1, Stella Stopkowicz1
1Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany.
Abstract:
A program for the direct calculation of excitation energies of atoms and molecules in strong magnetic fields is presented. The implementation includes the equation-of-motion coupled-cluster singles-doubles (EOM-CCSD) method for electronically excited states as well as its spin-flip variant. Differences to regular EOM-CCSD implementations are due to the appearance of the canonical angular-momentum operator in the Hamiltonian causing the wave function to become complex. The gauge-origin problem is treated by the use of gauge-including atomic orbitals. Therefore, a modified Davidson method for diagonalizing complex non-Hermitian matrices is used. Excitation energies for selected atoms and molecules that are of importance in the astrochemical context are presented and their dependence on the magnetic field is discussed.
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