| 释义 |
- Capabilities
- See also
- External links
{{Multiple issues|{{unreferenced|date=June 2015}}{{advert|date=June 2015}}{{notability|Products|date=June 2015}}}}{{Infobox Software
|name = HORTON
|logo = horton.svg
|logo_size = 166px
|latest_release_version = 2.1.0
|latest_release_date = June 6, 2017
|operating_system = Linux, Unix-like operating systems, Mac OS X
|genre = 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. 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 - Quantum chemistry computer programs
External links - [https://theochem.github.io/horton HORTON's website]
{{Chemistry software}}{{software-stub}} 2 : Computational chemistry software|Density functional theory software |