A lightweight Python program for computing MP2 (Møller–Plesset perturbation theory) correlation energies and generating potential energy surface (PES) plots for molecular systems. This tool is designed for educational use and prototyping in computational chemistry.

• MP2 energy correlation calculation for single molecules
• PES plotting for bond stretching or other coordinates
• Written in clean, minimal Python for readability
• Easy to modify and extend
• Result comparison to PySCF MP2 energies.

Run the main script (main.py) with your chosen input settings:

python main.py

You can change the molecule coordinates in molecule.py. Output will be written in out.txt which includes computed energies. A PES plot will also be saved as plt.png.

Amir Amini
PhD Student in Chemistry, Texas A&M University
📧 amiramini@tamu.edu
🔗 https://github.com/amiraminitamu