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.
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.
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