Prefer a chat interface with context about you and your work?
<i>Ab initio</i> symmetric quasi-classical approach to investigate molecular Tully models
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 …