Calculating Electron-Transfer Coupling with Density Functional Theory: The Long-Range-Corrected Density Functionals.

@article{You2015CalculatingEC,
  title={Calculating Electron-Transfer Coupling with Density Functional Theory: The Long-Range-Corrected Density Functionals.},
  author={Zhi-qiang You and Yi-Chen Hung and Chao-Ping Hsu},
  journal={The journal of physical chemistry. B},
  year={2015},
  volume={119 24},
  pages={7480-90}
}
The density functional theory (DFT) with commonly used functionals is known to be incorrect for charge-transfer problems. With long-range-corrected (LC) density functionals, the asymptotic exchange potential is gradually switched to the Hartree-Fock exchange at a long range, and the prediction for charge-transfer states is greatly improved. In this work, we… CONTINUE READING