Supporting Information for "<i>Ground State Orbital Analysis Predicts S</i><sub><em>1</em></sub><i> </i><i>Charge Transfer in Donor–Acceptor Materials</i>"
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Within this directory, you will find two primary folders: "xyz_files" and "TD_and_NBO_Files," along with a Python function template named "Similarity_Metric_Function_template.py."<br>1. xyz_files Folder:- This folder comprises 29 subfolders, each named after specific dimer systems.- Within each dimer subfolder, you'll find XYZ files containing structural information for the dimer, its constituent monomers, and the experimental structure (when available)<br>2. TD_and_NBO_Files Folder:- This directory also contains 29 subfolders named after distinct dimer systems.- The dimer subfolders within "TD_and_NBO_Files" have Gaussian output files resulting from TDDFT (Time-Dependent Density Functional Theory) calculations.- These output files include NBO (Natural Bond Orbital) analysis data.<br>3. Similarity_Metric_Function_template.py:- This Python file serves as a template for a function designed to calculate a similarity metric.- It outlines the structure and components necessary for computing the similarity metric, providing a starting point for users to implement this functionality based on their specific requirements.
