Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF

This project involves the theoretical calculation and plotting of UV-Vis and excitation spectra for neutral molecules. It utilizes Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT) implemented via the PySCF library.

Overview

Using PySCF, we calculate and plot the UV-Vis absorption spectrum and the excitation spectrum of neutral molecules. The results were highly accurate with only small deviations compared to experimental data.

Features

• DFT and TDDFT Calculations: Leverages PySCF for performing quantum chemical calculations.
• UV-Vis and Excitation Spectra: Plots both spectra, providing detailed insights into molecular electronic transitions.
• Accuracy: The approach has shown to be reliable, with only minor deviations from experimental results.

Limitations

• Neutral Molecules Only: This method currently supports calculations for neutral species only and does not handle ionized molecules.

Requirements

To run this project, you will need the following dependencies:

• Python 3.x
• PySCF
• SciPy
• NumPy
• Matplotlib

Contributors

B M Manohara @Manohara-Ai Sakshi AS Kushal S Gowda Nayana H