A phase-space electronic Hamiltonian with GIAOs is implemented in Q-Chem, yielding gauge-, translation-, and rotation-invariant energies and predicting nonzero ground-state electronic momentum at finite magnetic fields.
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A Phase-Space Electronic Hamiltonian for Molecules in a Static Magnetic Field II: Quantum Chemistry Calculations with Gauge Invariant Atomic Orbitals
A phase-space electronic Hamiltonian with GIAOs is implemented in Q-Chem, yielding gauge-, translation-, and rotation-invariant energies and predicting nonzero ground-state electronic momentum at finite magnetic fields.