Source Data for the paper "Benchmarking Mixed-Reference Spin-Flip TDDFT for Capturing Photochemical Electrocyclic Reactions"

This dataset contains the raw data of the results presented in the paper "Benchmarking Mixed-Reference Spin-Flip TDDFT for Capturing Photochemical Electrocyclic Reactions". Directory optg: Contains the input and output files for geometry optimizations of the CHD and HT S0 minima, as well as the S1/S0 MECI at the MRSF-TDDFT/BHHLYP/cc-pVDZ and MP2/XMS-CASPT2/cc-pVDZ levels. Directory paths: Contains the input and output files for single-point calculations along interpolated paths between CHD and the S1/S0 MECI (subdirectory '01-chd_meci01') and between the S1/S0 MECI and HT (subdirectory '02-meci01_ht'). Extracted data files for state energies, transition dipoles, and selected internal coordinates are also provided (see files 'mrsf.dat' and 'xms.dat'). Directory shdyn: Contains the following: XYZ coordinates of all snapshots from the surface hopping (SH) trajectories ('*.xyz' files) XYZ coordinates of all S1 -> S0 hopping geometries in the SH simulations ('*-HOPS_S1_S0.xyz' files) state populations for all SH simulations ( '*.pop' files) selected data (active state, state energies, C-C distance, dihedrals) of all frames of the SH trajectories ('.data' files) input files for one representative trajectory for each type of simulations ('traj-*' subdirectories) initial conditions (coordinates and velocities) for all SH simulations ('inicond-*' subdirectories) scripts and code to merge the SH trajectories into a single binary file '.dyn' ('merge_dyn' subdirectory) scripts and code to extract data from the binary '.dyn' file and analyse the SH simulations ('stat_dyn' subdirectory). All calculations were performed using Cobramm interfaced with OpenQP and OpenMolcas. For the MRSF-TDDFT simulations, we used the Cobramm code available in the GitLab repository: https://gitlab.com/cobrammgroup/cobramm.git - OpenQP branch (commit d8daa863d670d4195542ba0dd5b29758a15d06a8). The OpenQP code was taken from the GitHub repository: https://github.com/Open-Quantum-Platform/openqp.git - main branch (commit ae2272373086c7ce4806292b592938c2d3092621 - December 10, 2025).