Pyrene fluorescence data obtained by nonadiabatic dynamics calculations

The dataset includes all trajectories of the nonadiabatic molecular dynamics simulations of pyrene. Each tar.gz directory contains two directories: INPUT and RESULTS.

In the INPUT directory, one has the input files for the Newton-X dynamics calculations and the subdirectory JOB_AD with the inputs for the ADC(2) calculations with TURBOMOLE. One also has the files "final_output.1.2" and "final_output.1.3" with the data used to obtain the emission spectrum.

In the RESULTS directory, one has the 20 trajectories for the S2 state and 52 trajectories initiated in S7-S8. For the latter, the trajectories numbered 1-32 started in S7, and those numbered 33-52 started in S8. One also has a directory called TRAJ1_uncorrected that corresponds to the data for TRAJ1 without the kinetic energy correction. The RESULTS directory contains all the output files from the Newton-X dynamics calculation, including the file dyn.out with the atomic coordinates, velocities, and energies for each time step. There is also a file called "get_points.py," a python script used to extract the data (from the dyn.out files) for the emission spectrum.