Horton

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HORTON

Stable release	2.1.0 / June 6, 2017
Operating system	Linux, Unix-like operating systems, Mac OS X
Type	Computational Chemistry
License	GPLv3
Website	https://theochem.github.io/horton/

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.

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

• Quantum chemistry computer programs

• HORTON's website

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