For the first comparison with the all-electron Gaussian reference results, one-electron contributions were computed using all-electron full nuclear potentials in combination with a def2-TZVPP basis set. The plane wave grid cutoff was set to 400 Ry. Twice as large radial and Lebedev grids were chosen for selenium and bromine and the atomic radius R at was adjusted specifically for each element (see supplementary information). Atomic basis sets were constructed by relying on the orbital basis adding a small number of additional primitive Gaussians.