… will provide new benchmarks on which the performance of our CDFT, FODFT, and FODFTB
… (the atomic coordinates of the molecular dimers are appended in the supplementary material…

… the HAB11 database of electronic coupling matrix elements for electron transfer in 11 π-…
that the couplings obtained with FODFT(2N + 1) method are always larger than FODFTB values …

… Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB
against high-level ab initio calculations. II., Physical Chemistry Chemical Physics 17(22):…

… theory (FODFT) and density functional tight binding (FODFTB)… published electronic coupling
calculations on benchmarked … well with our CDFT electronic coupling values for molecule 8. …

… of molecular frontier orbitals partaking in the charge transfer. … -quality (ab initio) benchmark
data obtained by Kubas and co-… the plain FO-DFT method and with polarized δ+-FODFT. All …

… molecular charge transport modeling and simulation is the electronic coupling between two
diabatic charge transfer … obtained from constrained density functional theory (CDFT), 9,15 …

… Unfortunately, our FODFT method that belongs to the former category … CDFT and FODFT
methods were already benchmarked against them (44) using the PBE functional. While FODFT …

… be benchmarked in the remainder of this chapter. Its application to bridge-mediated charge
transfer … realization97,98 of the FODFT method, the calculations for both hole and electron …

… orbitals involved in the charge transfer process. Since there is no … , we perform FODFT
calculations for diabatic couplings on top of … We compare our values to the previous benchmark …

… CDFT-CI was benchmarked against this system, 21 so we again expect the results to be … a
result, we expect CDFT-CI to predict couplings for these molecules poorly. To demonstrate this …