HORTON (software)

Updated on Oct 12, 2024

Edit

Comment

Stable release 2.0.0 / June 11, 2015		License GPLv3

Operating system Linux, Unix-like operating systems, Mac OS X Type Computational Chemistry Website http://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.

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

References

HORTON (software) Wikipedia

(Text) CC BY-SA