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Hartree-Fock Method

Key Concepts

  • 1
    Self-consistent field method
  • 2
    Electron correlation
  • 3
    Slater determinants
  • 4
    Exchange interaction

Theory

The Hartree-Fock (HF) method is a fundamental approach in quantum chemistry for solving the electronic Schrödinger equation [^1].

Key Principles

  • Approximates each electron's wavefunction as a single Slater determinant of spin-orbitals
  • Uses a self-consistent field approach to iteratively refine the orbitals
  • Accounts for electron exchange but neglects electron correlation
  • The resulting HF energy is always higher than the true ground state energy

Interactive Hartree-Fock

Further Reading

Advanced Topics

  • Post-Hartree-Fock methods
  • Density Functional Theory (DFT)
  • Multi-configuration self-consistent field (MCSCF)

Applications

  • Molecular geometry optimization
  • Electronic structure calculations
  • Prediction of molecular properties