Research paperExplicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field

•An algorithm for calculating quantum states of molecular systems in strong magnetic field is developed and implemented.•The method does not assume the Born-Oppenheimer approximation.•The wave functions of the system is expanded in terms of all-particle explicitly correlated Gaussian functions.•The method is tested in the calculations of the HD molecule with and without magnetic field.

Explicitly correlated all-particle Gaussian functions with shifted centers (ECGs) are implemented within the earlier proposed effective variational non-Born-Oppenheimer method for calculating bound states of molecular systems in magnetic field (Adamowicz et al., 2015). The Hamiltonian used in the calculations is obtained by subtracting the operator representing the kinetic energy of the center-of-mass motion from the total laboratory-frame Hamiltonian. Test ECG calculations are performed for the HD molecule.

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