Data for: Understanding Large Stokes Shift in Push-Pull Molecules

This repository contains the optimized geometries, frequency calculations, and absorption and emission spectra of the PP molecules. The Python scripts used to process the data are also included in the folder. To run these scripts, please set up a virtual environment with the NEMO Python package installed.

Stucture:

 nppXfreqSY: contains the opt/freq job and ensemble of the push-pull molecule X at the state Y;

Todos_espectros_final_naotunado: presents the resulting spectra;

Analysis: contains all the scripts that process the photophysical simulations.

All figures presented in the paper can be found inside the Analysis folder.