Erratum: “First-principles evaluation of the second harmonic generation response of reference organic and inorganic crystals” [J. Chem. Phys. 158, 064707 (2023)]

The ADP crystal structure that was used in Ref. 1, with space group P212121, 2 corresponds to the phase for a temperature below 148 K but not the one employed in the experimental Second Harmonic Generation (SHG) characterizations mentioned in Table III. The correct structure, having space group I-42d, can be found in Ref. 3 and is shown in Fig. 1. This higher temperature structure presents a peculiar positioning of hydrogen atoms, where some are shared halfway between two oxygen atoms (other structures in the literature show partial occupations of these hydrogen atoms on one or the other oxygen4 ). The SHG χ (2) calculations for a 1064 nm wavelength have therefore been reiterated considering the correct structure of Ref. 3. The computational details include the same basis set as in the initial work, a SHRINK of 18 18, a TOLINTEG of 9 9 9 30 75, and the 11 exchange–correlation functionals explored in Ref. 1. The resulting XYZ component of the χ (2) tensor is gathered in Table I, in which the tensor components of the low-temperature structure are also given for comparison. The new results are quite close to the 0.94 pm/V5 experimental value, especially the LC-BLYP one, which amounts to 0.92 pm/V. This strengthens greatly the conclusions of the initial work concerning the computational method: except for MNA, there is now a relatively good agreement between the calculations and experiment for all the other systems when considering long-range corrected hybrid functionals. (Figure presented) (Table presented).