<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 recently suggested Tully models: ethylene and fulvene. attempt to provide benchmarks of SQC methods both square triangle windowing schemes as well proposed electronic zero-point-energy correction scheme (the so-called γ correction). use quasi-diabatic propagation directly interface diabatic adiabatic structure calculations. Our results showcase drastic improvement accuracy by trajectory-adjusted γ-corrections, which outperform widely used trajectory surface hopping method decoherence corrections. These calculations useful non-trivial tests systematically investigate numerical performance various quantum approaches, going beyond simple model systems that have been major workhorse in field. At same time, these available benchmark studies will also likely foster development new approaches based on techniques.