Fully numerical electronic structure calculations on diatomic molecules in weak to strong magnetic fields

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We present fully numerical electronic structure calculations on diatomic molecules exposed to an external magnetic field at the unrestricted Hartree-Fock limit, using a modified version of a recently developed finite-element programme, HelFEM. We have performed benchmark calculations on a few low-lying states of H-2, HeH+, LiH, BeH+, BH and CH+ as a function of the strength of an external magnetic field parallel to the molecular axis. The employed magnetic fields are in the range of B = [0, 10] B-0 atomic units, where B-0 approximate to 2.35 x 10(5) T. We have compared the results of the fully numerical calculations to ones obtained with the LONDON code using a large uncontracted gauge-including Cartesian Gaussian (GICG) basis set with exponents adopted from the Dunning aug-cc-pVTZ basis set. By comparison to the fully numerical results, we find that the basis set truncation error (BSTE) in the GICG basis is of the order of 1 kcal/mol at zero field, that the BSTE grows rapidly in increasing magnetic field strength, and that the largest BSTE at B = 10 B-0 exceeds 1000 kcal/mol. Studies in larger Gaussian-basis sets suggest that reliable results can be obtained in GICG basis sets at fields stronger than B = B-0, provided that enough higher-angular-momentum functions are included in the basis.
TidskriftMolecular Physics
Antal sidor13
StatusPublicerad - 2020
MoE-publikationstypA1 Tidskriftsartikel-refererad


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