Crystallographic femtosecond scan of Azo-CA4 isomerization (TR-SFX), QM/MM Trajectories and python code used to analyse data and produce figures

The dataset contains all necessary files to reproduce the crystallographic femtosecond scan using loosened ground state (GS) restraints as well as QM/MM (QM) optimized restraints as well as the averaged femtosecond scan models started from perturbed coordinates for GS and QM restraints.

Furthermore it contains all QM/MM trajectories, the comparison of the FOMO-hh-TDA method to the two state-averaged (SA2) extended multistate (XMS)-CASPT2 with the cc-pVDZ basis set as implemented in BAGEL for one excited state trajectory as well as a test for the ground state simulation's sensitivity to the time step, tested by re-running a portion of 300 fs using a time step of 0.5 fs instead of 1.0 fs. 

The python code used to combine the uploaded PDB files as well as to produce figures is also included.