Publication data for "Symmetry breaking fluctuations split the porphyrin Q bands"

This directory contains all files necessary to reproduce the data presented in "Symmetry breaking fluctuations split the porphyrin Q bands" by Z. R Wiethorn, K. E. Hunter, A. Montoya-Castillo and T. J. Zuehlsdorff. 

The folder "Frequency_analysis" contains input and output files for Gaussian ground-state frequency calculations of porphine, TPP, and TPPL.

The folder "MD_simulations" contains raw trajectory files, as well as all input data necessary to reproduce QM/MM simulations of porphine, TPP and TPPL in CS2 solvent. Calculations are run using an interface between the classical MD code AMBER and thequantum chemistry code TeraChem. AMBER .paramtop and restart files, as well as Terachem files for the QM region are provided. Additionally, example terachem files for computing vertical excitation energies for individual snapshots are provided.

The folder spectra_generation contains raw data of transition dipole and energy gap fluctuationsalong the MD trajectory, after the appropriate Eckart rotation and determination of the correct sign of the dipole moment. It also contains input files for the MolSpeckPy code, that can beused to generate spectra in the GCT and GNCT schemes. Finished spectra, energy gap and dipole spectral densities that are analysed in the main text are also provided. Additionally, we provide input and output files to compute optical spectra for TPPL and TPPL without its phenol rings in the FCHT scheme implemented in Gaussian.