Are you working with aromatic polycyclic hydrocarbons and concerned about their ground state spin? This repository demonstrates how to calculate the spin multiplicity (2S+1) of large PAH using our own algorithm based on Ovchinnikov's rule.
Spin finder requires the installation of the following libraries:
The source code is included in this repository and pypi folks can install it by typing:
pip install SpinFinder
The code requires only one user input, your molecule's xyz file path.