2.1.0b3
  • 1. HORTON Overview
  • 2. Citing HORTON
  • 3. License Information
  • 4. Contact Information

User documentation

  • 1. Download and Installation
  • 2. Getting Started
  • 3. Hamiltonians
  • 4. Electronic Structure Methods
    • 4.1. How to use HORTON as a Hartree-Fock/DFT program
  • 5. Post-processing
  • 6. Other Topics

Technical stuff

  • 1. Developer Documentation
  • 2. Reference Documentation
  • 3. API Documentation
HORTON
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  • 4. Electronic Structure Methods
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4. Electronic Structure MethodsΒΆ

  • 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
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Documentation for HORTON 2.1.0b3 built from release 2.1.0b3 (Jun 30, 2017).

© Copyright 2011-2015, The HORTON Development Team. Last updated on Jun 30, 2017.

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