The first system we consider is a chain of H 2 O 2 molecules with a 1D periodicity along the direction of the O -O bond, with a single molecule in the unit cell and a lattice vector a = 4 Å, as in Ref. 37. The geometry of the unit cell is reported in Table of the supporting information (SI). This is almost the same setup as in Ref. 37: the lattice vector is along the x axis, but now the origin is located at the center of the O -O bond, so that the C 2 rotation axis coincides with the y axis. A grid of 500 k points was used. The results in Tables I-II demonstrate that the full OR tensor B is origin invariant as for molecules. The results in the tables are obtained at the SVWN5/STO-3G level with two choices of gauge, MVG and LG(OI), respectively, at the original geometry and at one translated by -100 Å in every Cartesian direction. For simplicity, we