We have carried out a thorough benchmark of the FDE-ET method for calculating hole transfer couplings. We have considered 10 exchange-correlation functionals, 3 non-additive kinetic energy functionals and 3 basis sets. Overall, we conclude that with a 7% mean relative unsigned error, the PBE functional coupled with the PW91k non-additive Kinetic energy functional and a TZP basis set constitutes the most stable, and accurate level of theory for hole-transfer coupling calculations. The FDE-ET method is found to be an excellent tool for computing diabatic couplings for hole transfer reactions.
@article{arxiv.1502.07957,
title = {Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions},
author = {Pablo Ramos and Markos Papadakis and Michele Pavanello},
journal= {arXiv preprint arXiv:1502.07957},
year = {2015}
}