This repository contains implementation for the modeling of moleculars using the Minimal basis set (STO-3G) of atoms, and the caluclation of energy by Hartree Fock.
- Chem279-Fall2022-KevinF-HW
- Subdirectories:
- README.md: this file, documentation on the conceptual introduction to the modeling structures used for Computational Quantum Systems.
- HW1: Potential Energy Functions, Forces, and Local Optimization
- HW2: Analytical and Numerical Integration for Overlap Integrals
- HW3: Extended Huckel model
- HW4: SCF Energy implementation
- HW5: Analytical Gradient of SCF Energy
- project: Vibrational Analysis of Huckel Model
- Subdirectories:
The final deliverable for this repository is a adaptation to perform vibrational analysis to obtain the vibrational frequencies and the normal modes of a molecule at its optimized geometry. This is achieved by evaluating the hessian matrix by finite differences, and transforming to mass-weighted coordinates and diagonilized to determine eigenvalues. The resulting vibrational frequencies can be comparedagainst experimental infrared results.