DFT Calculations and Property Extraction

Overview

This repository contains code for running Density Functional Theory (DFT) calculations on inorganic and organic compound interactions. The primary goal of these scripts is to extract key electronic and bonding properties from molecular geometries and AOmixised files. A user-friendly Graphical User Interface (GUI) has been implemented to facilitate the extraction of these properties interactively.

Features

DFT Calculation Setup: Run DFT calculations on various inorganic and organic compounds to model molecular interactions.

Property Extraction: Extract important electronic properties (such as energy levels, orbital interactions, etc.) and bonding information (like bond lengths and angles) from the results.

User Interactive GUI: An intuitive interface that allows users to select files, visualize molecular data, and obtain results without needing to manually write code or command line instructions.