Futera, Zdenek; Blumberger, Jochen; (2022) Correction to “Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach”. [Corrigendum]. Journal of Physical Chemistry C , 126 (6) pp. 3301-3303. 10.1021/acs.jpcc.2c00450.

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Abstract

The POD electronic coupling values computed at the hybrid-functional DFT level for He2 + (Table 1 in ref 1), Zn2 + (Table 2 in ref 1), and the HAB11 database (Table 3 in ref 1) are incorrect. The apparent “cluster boundary” calculations for B3LYP, PBE0, and PBE50, as described in the original article, were erroneously carried out in periodic boundary conditions (PBC) where the long-range Hartree-Fock exchange (HFX) was screened using a large range-separation parameter ? = 14 bohr-1. As a result, the global-hybrid functionals were in fact described as strongly screened range-separated hybrid functionals with only the GGA fraction in the longe-range part remaining (beyond 1/? ~ 0.07 bohr) where the HFX, mixed with the GGA exchange in the short-range, was attenuated. This incorrect setup yielded the values listed in the published article. Recently, we have reinvestigated the POD couplings on HAB7-, HAB11, and the new HAB79 data sets using the neutral-dimer approach in cluster boundary conditions.2 Range-separated hybrid (RSH) functionals such as LRC-wPBEh and wB97X with mixed GGA and HF exchange in the short-range and pure HF in the long-range were shown to be the most accurate giving a mean relative unsigned error of ~5%. The corrected POD electronic coupling values for He2 +, Zn2 +, and HAB11 in cluster boundary conditions are summarized in Tables 1-3. Here, results are reported for a more diverse set of functionals than those in the original publication, including GGA, hybrid, and range-separated hybrid functionals HSE06, LRC-wPBEh, and (Table Presented). wB97X. The couplings reported here for GGA functionals differ somewhat from those reported in the original publication. This is because all calculations presented herein were carried out for charge-neutral dimers, consistent with the approach taken in ref 2, whereas previous calculations were carried out for dimers with a net charge of +1.

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