Ab initio symmetric quasi-classical approach to investigate molecular Tully models.

  title={Ab initio symmetric quasi-classical approach to investigate molecular Tully models.},
  author={Braden M. Weight and Arkajit Mandal and Pengfei Huo},
  journal={The Journal of chemical physics},
  volume={155 8},
We perform on-the-fly non-adiabatic molecular dynamics simulations using the symmetrical quasi-classical (SQC) approach with the recently suggested molecular Tully models: ethylene and fulvene. We attempt to provide benchmarks of the SQC methods using both the square and triangle windowing schemes as well as the recently proposed electronic zero-point-energy correction scheme (the so-called γ correction). We use the quasi-diabatic propagation scheme to directly interface the diabatic SQC… 

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