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>"
收藏资源简介：
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." 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) 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. 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.
