A selection of analysis scripts for ORCA and Q-Chem
- 2d_scan.py takes a csv file containing x coordinates, y coordinates, and energies in Hartrees, and creates a contour plot
- aimdanalysis.py is an analysis script for Q-Chem AIMD calculations
- run_multicas.py is used to generate diatomic CAS-CI input files for the preprint https://doi.org/10.26434/chemrxiv-2023-1lprg
- run_polyatomic_scan.py is used to generate polyatomic CAS-CI input files for the preprint https://doi.org/10.26434/chemrxiv-2023-1lprg
- trj_analysis.py takes ORCA AIMD trj files and creates step vs distance and violin plots according to user-specified atomic pairs
- mof_heatmap.py takes a numpy array and creates a heatmap showing likelihood of HAT with neighboring amines
- intramolecular_hat.zip contains graphviz.ipynb, a script that can be run in a Jupyter Notebook using the data contained within the zip folder to generate reaction networks for intramolecular hydrogen atom transfer