HORTON (software)

HORTON, the Helpful Open-source Research TOol for N-fermion systems, is an open-source modular quantum chemistry program written primarily in Python. It is composed of several quantum mechanical methods for electronic structure calculations and tools for post-processing wave functions and densities.

HORTON
Stable release
2.1.0 / June 6, 2017
Operating systemLinux, Unix-like operating systems, Mac OS X
TypeComputational Chemistry
LicenseGPLv3
Websitehttps://theochem.github.io/horton/

Capabilities

Electronic Structure Methods

  • Hartree-Fock and DFT methods:
    • Restricted and unrestricted
    • Various LDA, GGA and Hybrid GGA functionals
    • Various SCF algorithms: ordinary SCF, optimal damping scf, CDIIS, SCF, EDIIS SCF, combination of CIIS and EDIIS
  • Geminals-based methods: AP1roG
  • Perturbation theory: MP2 from restricted HF, PTa of AP1roG, PTb of AP1roG
  • Custom Hamiltonians:
  • Molecular electronic Hamiltonians
  • Model Hamiltonians: 1D Hubbard model
  • User-provided Hamiltonians

Post-processing

  • Atoms-In-Molecule analysis: Becke, Hirshfeld, Iterative Hirshfeld, Iterative Stockholder, Extended Hirshfeld
  • Electrostatic potential fitting of atomic charges
  • Orbital entanglement analysis
  • Orbital localization: Pipek-Mezey

Compatibility with other quantum chemistry software

  • Supports geometry input and output: xyz, POSCAR, and cif* file formats
  • Supports cube input: Gaussian cube, VASP CHGCAR and LOCPOT formats
  • Supports cube output: Gaussian cube format
  • Supports wavefunction input: Gaussian fchk, molden, Molekel, and wfn formats
  • Supports wavefunction output: molden format
  • Supports Hamiltonian input: Molpro FCIDUMP and Gaussian log formats
  • Supports Hamiltonian output: Molpro FCIDUMP format

See also
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