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We developed new computational methods for modeling electron and hole transfer, enabling efficient simulations of charge transfer processes like proton coupled electron transfer in chemical systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Modeling electron and hole transfer is crucial for understanding chemical reactions.
  • Accurate simulations require efficient methods for calculating energy gradients and couplings.

Purpose of the Study:

  • To derive and implement analytic nuclear gradients and derivative couplings for constrained complete active space self-consistent field (CASSCF).
  • To develop an efficient algorithm for non-adiabatic dynamics simulations of charge transfer processes.

Main Methods:

  • Utilized a Lagrangian formalism to differentiate CASSCF energy and constraints.
  • Implemented analytic nuclear gradients and derivative couplings for constrained CASSCF.
  • Applied the method to surface-hopping simulations of proton coupled electron transfer.

Main Results:

  • Derived and implemented analytic nuclear gradients and derivative couplings.
  • Developed an efficient algorithm applicable to non-adiabatic dynamics simulations.
  • Successfully ran initial surface-hopping simulations for a phenoxyl-phenol system.

Conclusions:

  • The developed method provides an efficient approach for modeling charge transfer processes.
  • The algorithm is suitable for non-adiabatic dynamics simulations.
  • Demonstrated the utility for studying proton coupled electron transfer events.