MiniHF: A Miniimal Hartree-Fock Library

MiniHF is a minimal, educational Hartree-Fock quantum chemistry library written in Python. It provides a clean implementation of molecular integral calculations and self-consistent field methods for electronic structure theory.

Key Features

• Molecular Integrals: Efficient computation of overlap, kinetic energy, nuclear attraction, and electron repulsion integrals using the Obara-Saika recurrence scheme.

• Hartree-Fock Methods: Implementation of Restricted Hartree-Fock (RHF), Unrestricted Hartree-Fock (UHF), and Restricted Open-shell Hartree-Fock (ROHF).

• Basis Sets: Support for standard Gaussian basis sets in NWChem format.

• Educational Focus: Clean, well-documented code designed for learning quantum chemistry algorithms.

• Lightweight: Minimal dependencies, easy to install and use.

Contents

Getting Started

• Installation
  • Prerequisites
  • Compiling from source code
  • Verifying the Installation
• Quick Start with MiniHF
  • 1. Creating a Molecule
  • 2. Creating a Basis Set
  • 3. Constructing the Molecular Hamiltonian
  • 4. Solving the Hartree-Fock Equation

Theory & Tutorials

• Molecular Integrals in MiniHF
  • 1. Gaussian Type Orbitals (GTOs)
  • 2. Basis Sets
  • 3. The Obara-Saika Recurrence Scheme
  • 4. Practical Examples with MiniHF
  • 5. Summary
• Hartree-Fock Method
  • 1. Hartree-Fock Theory
  • 2. Initial Guess
  • 3. Restricted Hartree-Fock (RHF)
  • 4. Unrestricted Hartree-Fock (UHF)
  • 5. Restricted Open-shell Hartree-Fock (ROHF)
  • 6. Generalized Hartree-Fock (GHF)
  • 7. Practical Examples with MiniHF
  • 8. Summary

API Reference

• minihf
  • minihf package

Indices and tables

• Index

• Module Index

• Search Page

License

MiniHF is released under the MIT License. See the LICENSE file for details.

Contributing

Contributions are welcome! Please see the GitHub repository for guidelines.

GitHub Repository: https://github.com/yilinzhang/minihf