Skip to content

README.md

Latest commit

 

History

History
31 lines (26 loc) · 960 Bytes

README.md

File metadata and controls

31 lines (26 loc) · 960 Bytes

RSS

Radical Stability Score

This is a script to calculate Radical Stability Score for Quantum Chemistry output files. This is implemented using cclib, an hence output file supoorted by cllib can be used to calculate Radical Stability Score.

Using the script through command lines in terminals

An example of how to run it is shown below are:
python -m RSS --files *.log --output test --type 'mulliken'

Required Modules

dbstep
cclib
pandas
numpy

Installing the package

git clone https://github.com/patonlab/RSS.git
python setup.py install

License

RSS is freely available under an MIT License

Reference

S. V., S. S.; Shree.; St. John, P. C.; Paton, R. S. A quantitative metric for organic radical stability and persistence using thermodynamic and kinetic features Chem. Sci., 2021,12, 13158-13166

  • Logo created by Guilian Luchini!