Simulated trajectories of furylfulgide ring opening

Description

This dataset contains the results of nonadiabatic molecular dynamics (NAMD) simulations of the photoinduced ring-opening reaction of a prototypical furylfulgide. The nuclear wavepacket is represented by an ensemble of 60 trajectories, which are numbered 0000, 0001, ..., 0059. Each trajectory is formatted as a standard XYZ file, and it can be viewed with molecular editing software such as Jmol, GDIS, or VMD. The atomic coordinates are given in units of angstrom. The frames are written every time step (at intervals of 0.5 fs). Each trajectory lasts 1 ps. 

Each trajectory is accompanied by a CSV file which contains information on the state energies during given trajectory. The first line is a header: "t(fs),E0(Eh),E1(Eh),Ecur(Eh),Etot(Eh)". The subsequent lines give the time t (in units of fs), the energy of the S0 state at time t (in units of hartree), the energy of the S1 state at time t, the energy of the current state at time t, and the total energy at time t. (Total energy is not perfectly conserved.)

Acknowledgement

This research was supported by the NCN grant Miniatura no. 2022/06/X/ST4/00523, and by the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No. 847413.