4. Electronic Structure Methods

• 4.1. How to use HORTON as a Hartree-Fock/DFT program
  • 4.1.1. Setting up the (molecular electronic) Hamiltonian
  • 4.1.2. Generating an initial guess of the wavefunction
    • 4.1.2.1. Core Hamiltonian guess
    • 4.1.2.2. Randomizing an initial guess
    • 4.1.2.3. Modifying the initial guess
    • 4.1.2.4. Reading a guess from a file
    • 4.1.2.5. Projecting orbitals from a smaller basis onto a larger one
  • 4.1.3. Defining the effective Hamiltonian
    • 4.1.3.1. Supported energy terms for the effective Hamiltonians
    • 4.1.3.2. A few typical examples
  • 4.1.4. Choose an orbital occupation scheme
  • 4.1.5. Optimize the wavefunction with a self-consistent field algorithm
  • 4.1.6. Conversion of density and Fock matrix to orbitals
  • 4.1.7. Writing SCF results to a file
  • 4.1.8. Preparing for a Post-Hartree-Fock calculation
    • 4.1.8.1. Transforming the Hamiltonian to the molecular-orbital (MO) basis
    • 4.1.8.2. Reducing the Hamiltonian to an active space
  • 4.1.9. Complete examples