Electronic structure calculations for model furylfulgides

This dataset is intended as an attachment to the Response to the Reviewers for manuscript NJ-ART-10-2023-004752, submitted to the New Journal of Chemistry.

Contents:

1. Vertical_excitation_spectra - This section of the dataset is related to the response to question 5 from Reviewer 1. It contains input and output files from the calculations of the excitation spectra of the Eα and the C isomers of the truncated furylfulgide (compound 2). 

2. DFTB_SSR_based_NAMD_simulations - This section of the dataset is related to the response to question 9 from Reviewer 1. It contains the results of nonadiabatic molecular dynamics (NAMD) simulations of the photorelaxation process of furylfulgide tBu-1, carried out at the DFTB/SSR level of theory. The individual trajectories are located in the subdirectories run_0001, run_0002, etc. 

• wrapper.cpp is the source code for the interface to DFTB+. At each time step of the simulation, the interface calls DFTB+ for the calculation of state energies, gradients, and the S1-S0 nonadiabatic coupling vector. It then parses the output files from DFTB+, and propagates the time evolution of the system.

• The files initial_coordinates.xyz and initial_velocities specify the initial positions (in units of Angstrom) and velocities (in atomic units) of the nuclei.

• The file control specifies the number of NAMD steps, the classical time step (in atomic units), the time step for the integration of the electronic time-dependent Schrödinger equation, the number of states, the initially occupied state, and the initial wavefunction coefficients

• trajectory.xyz is the nuclear trajectory

• energy.csv contains the energy of state S0, the energy of state S1, the energy of the occupied state, and the total energy during the simulation

• coefficients.csv contains the wavefunction coefficients and the state populations during the trajectory