Code associated with calculation of interfragment delocalization indices (IFDIs)
This repository comprises two script files, and example data:
- run-lidi.sh
- This file is a bash script which will iterate over a directory containing multiple fchk files, and will calculate the LIDI matrix using Multiwfn for each.
- LIDI DPDA demo.ipynb
- This Python/Jupyter notebook will allow a user to process a directory containing several LIDI and Multiwfn output files to obtain an IFDI vs torsion profile. The code is presented as a demonstration example and can be readily adapted for other purposes.
- demo/
- This directory contains example data, in the form of LIDI.txt and Multiwfn output files for diphenyldiacetylene (DPDA) calculated at the B3LYP/6-31G* level of theory.