HORTON

{{Multiple issues|

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.

## 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

* HORTON's website

* v
* t
* e

Computational chemistry software

Cheminformatics|

| Open-source|

* Avalon Cheminformatics Toolkit
* Bioclipse
* Blue Obelisk
* Chemistry Development Kit
* ECCE
* JOELib
* OELib
* Open Babel
* RDKit

|

Proprietary|

* Canvas
* Chemicalize
* Discovery Studio

Chemical kinetics|

| Open-source|

* APBS
* Cantera
* KPP

|

Proprietary|

* Autochem
* Chemical WorkBench
* CHEMKIN
* COSILAB
* DelPhi
* Khimera

Molecular modelling and visualization|

List of molecular graphics systems

| Open-source|

* Ascalaph Designer
* Avogadro
* BALL
* Biskit
* CPMD
* Gabedit
* Ghemical
* Jmol
* Molekel
* PyMOL
* QuteMol
* RasMol

|

Proprietary|

* Abalone
* ACD/ChemSketch
* Atomistix ToolKit
* ChemDraw
* EzMol
* Gaussian
* Maestro
* MarvinSketch
* MarvinView
* MODELLER
* Molecular Operating Environment
* Spartan
* UCSF Chimera
* VMD

Molecular docking|

List of protein-ligand docking software

| Open-source|

* AutoDock
* AutoDock Vina
* FlexAID
* rDock

|

Proprietary|

* Glide
* Molecular Operating Environment

Molecular dynamics|

| Open-source|

* GROMACS
* LAMMPS
* OpenMM
* PLUMED

|

Proprietary|

* Abalone
* AMBER
* CHARMM
* Desmond
* GROMOS
* NAMD

Quantum chemistry|

List of quantum chemistry and solid-state physics software

| Open-source|

* ABINIT
* ACES (CFOUR)
* AIMAll
* BigDFT
* CP2K
* DACAPO
* Dalton
* DP code
* FreeON
* HORTON
* MADNESS
* MPQC
* NWChem
* Octopus
* PSI
* PyQuante
* PySCF
* Quantum ESPRESSO (PWscf)
* RMG
* SAMSON
* SIESTA
* VB2000
* YAMBO code

|

Proprietary|

* ADF
* AMPAC
* DMol3
* CADPAC
* CASINO
* CASTEP
* COLUMBUS
* CONQUEST
* CPMD
* CRUNCH
* CRYSTAL
* DIRAC
* Firefly
* GAMESS (UK)
* GAMESS (US)
* Gaussian
* Jaguar
* MOLCAS
* MOLPRO
* MOPAC
* ONETEP
* OpenAtom
* ORCA
* PARSEC
* PLATO
* PQS
* Q-Chem
* Quantemol
* Scigress
* Spartan
* TeraChem
* TURBOMOLE
* VASP
* WIEN2k
* XMVB

Skeletal structure drawing|

| Open-source|

* BKChem
* JChemPaint
* JME Molecule Editor
* Molsketch
* XDrawChem

|

Proprietary|

* ACD/ChemSketch
* ChemDoodle
* ChemDraw
* MarvinSketch

Others|

* Aqion
* Eulim
* EXC code
* GenX
* GSim
* ICM (ICM-Browser)
* Materials Studio
* Molden
* OpenChrom
* RubyChem
* SASHIMI

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