2. Reference Documentation

• 2.1. Contributors
• 2.2. Release planning
  • 2.2.1. Stable API and beta code
  • 2.2.2. Unstable code in HORTON 2.1.0b3
  • 2.2.3. Features in development
• 2.3. Release history
• 2.4. Data file formats (input and output)
  • 2.4.1. Molecular geometry file formats
    • 2.4.1.1. The .xyz format
    • 2.4.1.2. The POSCAR format
    • 2.4.1.3. The .cif (Crystalographic Information File) format
  • 2.4.2. Cube file formats
    • 2.4.2.1. The Gaussian .cube format
    • 2.4.2.2. The VASP CHGCAR and LOCPOT formats
  • 2.4.3. Wavefunction formats (using a Gaussian basis set)
    • 2.4.3.1. The Gaussian .fchk format
    • 2.4.3.2. The .molden format
    • 2.4.3.3. The .mkl (Molekel) format
    • 2.4.3.4. The .wfn format
  • 2.4.4. Hamiltonian file formats
    • 2.4.4.1. The Molpro 2012 FCIDUMP format
    • 2.4.4.2. The Gaussian .log file
  • 2.4.5. HORTON’s internal file format
• 2.5. Atomic integration grids
  • 2.5.1. Built-in grids
  • 2.5.2. The --grid option
• 2.6. Gaussian basis sets
  • 2.6.1. Standard basis sets
  • 2.6.2. Collected notes on Gaussian basis sets
    • 2.6.2.1. Introduction
    • 2.6.2.2. Cartesian basis functions
    • 2.6.2.3. Pure or harmonic basis functions
    • 2.6.2.4. Transformation from Cartesian to pure basis functions
    • 2.6.2.5. Recursion relations for real regular solid harmonics
• 2.7. LibXC Functionals
• 2.8. Acronyms
• 2.9. HORTON dictionary of variables
  • 2.9.1. Rules
  • 2.9.2. Variable names and prefixes
• 2.10. Literature