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.本数据集涵盖芘的所有非绝热分子动力学模拟轨迹。每个tar.gz压缩包包含INPUT与RESULTS两个子目录。在INPUT目录中，存放有Newton-X动力学计算的输入文件，以及带有TURBOMOLE平台下ADC(2)计算输入文件的子目录JOB_AD；此外还包含"final_output.1.2"与"final_output.1.3"两个文件，内含用于获取发射光谱的相关数据。在RESULTS目录中，包含20条初始激发于S2电子态的轨迹，以及52条初始激发于S7-S8电子态的轨迹。其中编号1至32的轨迹初始激发于S7态，编号33至52的轨迹初始激发于S8态。此外还设有TRAJ1_uncorrected目录，对应未进行动能校正的TRAJ1轨迹数据。RESULTS目录包含Newton-X动力学计算生成的全部输出文件，其中dyn.out文件记录了每个时间步的原子坐标、速度与能量信息。此外还包含"get_points.py"脚本，这是一款用于从dyn.out文件中提取发射光谱所需数据的Python脚本。