Software:HORTON
From HandWiki
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| 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.
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
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