Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals.

@article{Mao2019AccurateAE,
  title={Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals.},
  author={Yuezhi Mao and Andr{\'e}s Montoya-Castillo and Thomas E. Markland},
  journal={The Journal of chemical physics},
  year={2019},
  volume={151 16},
  pages={
          164114
        }
}
Diabatic states and the couplings between them are important for quantifying, elucidating, and predicting the rates and mechanisms of many chemical and biochemical processes. Here, we propose and investigate approaches to accurately compute diabatic couplings from density functional theory (DFT) using absolutely localized molecular orbitals (ALMOs). ALMOs provide an appealing approach to generate variationally optimized diabatic states and obtain their associated forces, which allows for the… 
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