This repository contains all the initial conditions necessary to run the MOLECULAR TULLY MODELS,
as well as the population traces for the dynamics presented in the main text.


All initial condition files are named IC1.xyz, IC2.xyz, etc.
Each initial condition file contains the xyz geometry in Bohr and the corresponding nuclear velocities in Bohr/atu.

For fulvene, the directory KE_0 contains the initial conditions and population trace with zero initial kinetic energy,
while the directories KE_2, KE_7, KE_43, and KE_171 contain the initial conditions with an initial kinetic energy
of 2, 7, 43 and 171 meV, respectively.

The file population.dat contains the population traces of the S1 (ethylene, fulvene) and S2 (DMABN),
obtained with AIMS, dTSH and TSH (ethylene, DMABN),
and with AIMS, dTSH, TSH, pITA-AIMS and dTSH_rNACV (fulvene, for KE_0).
