# List of quantum chemistry and solid-state physics software

**Quantum chemistry computer programs** are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years.

The following table illustrates the capabilities of the most versatile software packages that show an entry in two or more columns of the table.

Package | License^{†} |
Language | Basis | Periodic^{‡} |
Mol. mech. | Semi-emp. | HF | Post-HF | DFT | GPU |
---|---|---|---|---|---|---|---|---|---|---|

ABINIT | Free, GPL | Fortran | PW | 3d | Yes | No | No | No | Yes | Yes |

ACES | Free, GPL | Fortran, C++ | GTO | No | No | No | Yes | Yes | Yes | Yes |

ACE-Molecule | Free, GPL | C++ | Grid, Lagrange function(Sinc) | No | No | Yes | No | Yes | Yes | Yes, CUDA |

AMPAC | Academic | Unknown | Unknown | Unknown | No | Yes | No | No | No | No |

ADF | Commercial | Fortran | STO | Any | Yes | Yes^{4} |
Yes | No | Yes | Yes |

Atomistix ToolKit (ATK) | Commercial | C++, Python | NAO, EHT, PW | Any^{9} |
Yes | Yes | No | No | Yes | No |

BigDFT | Free, GPL | Fortran | Wavelet | Any | Yes | No | Yes | No | Yes | Yes |

BrianQC | Commercial | C++, CUDA | GTO | No | No | No | Yes | No | Yes | Yes |

CADPAC | Academic | Fortran | GTO | No | No | No | Yes | Yes | Yes | No |

CASINO (QMC) | Academic | Fortran 95 | GTO, PW, Spline, Grid, STO | Any | No | No | Yes | Yes | No | No |

CASTEP | Academic, commercial | Fortran 95, Fortran 2003 | PW | 3d | Yes | No | Yes^{5} |
No | Yes | No |

CFOUR | Academic | Fortran | GTO | No | No | No | Yes | Yes | No | No |

COLUMBUS | Academic | Fortran | GTO | No | No | No | Yes | Yes | No | No |

CONQUEST | Academic | Fortran 90 | NAO, Spline | 3d | Yes | No | Yes^{5} |
No | Yes | No |

CP2K | Free, GPL | Fortran 95 | Hybrid GTO, PW | Any | Yes | Yes | Yes | Yes | Yes | Yes, CUDA and OpenCL |

CPMD | Academic | Fortran | PW | 3d | Yes | No | Yes | No | Yes | No |

CRYSTAL | Academic (UK), commercial (IT) | Fortran | GTO | Any | Yes | No | Yes | Yes^{10} |
Yes | No |

DACAPO | Free, GPL?^{1} |
Fortran | PW | 3d | Yes | No | No | No | Yes | No |

Dalton | Free, LGPL | Fortran | GTO | No | No | No | Yes | Yes | Yes | No |

deMon2k | Academic, commercial | Fortran | GTO | No | Yes | No | No | No | Yes | No |

DFTB+ | Free, LGPL | Fortran, C, Python | NAO, STO | Any | Yes | Yes | No | No | No | No |

DFT++ (succeeded by JDFTx) | Free, GPL | C++ | PW, Wavelet | 3d | Yes | No | No | No | Yes | No |

DIRAC | Academic | Fortran 77, Fortran 90, C | GTO | No | No | No | Yes | Yes | Yes | No |

DMol3 | Commercial | Fortran 90 | NAO | Any | No | No | No | No | Yes | No |

ELK | Free, GPL | Fortran 95 | FP-LAPW | 3d | No | No | Yes | No | Yes | No |

Empire | Academic, commercial | Fortran | Minimal STO | Any | No | Yes | No | No | No | No |

EPW^{6} |
Free, GPL | Fortran | PW | 2d, 3d | No | No | No | No | Yes | No |

ErgoSCF | Free, GPL | C++ | GTO | No | No | No | Yes | No | Yes | No |

ERKALE | Free, GPL | C++ | GTO | No | No | No | Yes | No | Yes | No |

Exabyte.io | Cloud, Free Tier | Python | PW | 3d | Yes | Unknown | Unknown | Unknown | Yes | Yes |

EXCITING | Free, GPL | Fortran 95 | FP-LAPW | 3d | No | No | Yes | No | Yes | No |

FLEUR | Free, MIT | Fortran 95 | FP-(L)APW+lo | 1d, 2d, 3d | No | No | Yes | Yes | Yes | Yes |

FHI-aims | Academic, commercial | Fortran | NAO | Any | Yes | No | Yes | Yes | Yes | Yes |

FPLO^{13} |
Commercial | Fortran 95, C++, Perl | LO+minimum-basis, NAO | Any | No | No | No | No | Yes | No |

FreeON | Free, GPL | Fortran 95 | GTO | Any | Yes | No | Yes | Yes | Yes | No |

Firefly, PC GAMESS | Academic | Fortran, C, Assembly | GTO | No | Yes^{3} |
Yes | Yes | Yes | Yes | Yes |

GAMESS (UK) | Academic (UK), commercial | Fortran | GTO | No | No | Yes | Yes | Yes | Yes | Yes |

GAMESS (US) | Academic | Fortran | GTO | No | Yes^{2} |
Yes | Yes | Yes | Yes | Yes |

Gaussian | Commercial | Fortran | GTO | Any | Yes | Yes | Yes | Yes | Yes | Yes |

GPAW | Free, GPL | Python, C | Grid, NAO, PW | Any | Yes | No | Yes^{5} |
No | Yes | Yes |

HiLAPW | Unknown | Unknown | FLAPW | 3d | No | No | No | No | Yes | No |

HelFEM | Free, GPL | C++ | Finite elements | No | No | No | Yes | No | Yes | No |

HORTON | Free, GPL | Python, C++ | GTO | No | No | No | Yes | Yes | Yes | No |

HyperChem | Commercial | C++ | STO, GTO | Yes | Yes | Yes | Yes | Yes | Yes | No |

Jaguar | Commercial | Fortran, C | GTO | No | Yes | No^{11} |
Yes | Yes | Yes | No |

JDFTx | Free, GPL | C++ | PW | 3d | No | No | Yes | No | Yes | Yes, CUDA |

LOWDIN | Academic | Fortran 95, 03 | GTO | No | Yes | No | Yes | Yes | Yes | No |

MADNESS | Free, GPL | C++ | Wavelet | No | No | No | Yes | Yes | Yes | No |

Maple Quantum Chemistry Toolbox | Commercial | Maple, C, Fortran, Python | GTO | No | No | No | Yes | Yes | Yes | No |

MISSTEP | Free, GPL | C++ | PW | No | No | No | No | No | Yes | No |

MOLCAS | Academic, commercial^{[1]} ^{14} |
Fortran, C, C++, Python, Perl | GTO | No | Yes | Yes | Yes | Yes | Yes | Yes |

OpenMOLCAS | Free,^{14} LGPL |
Fortran, C, C++, Python, Perl | GTO | No | Yes | Yes | Yes | Yes | Yes | Yes |

MolDS | Free, GPL | C++ | STO, GTO | No | No | Yes | No | No | No | No |

MOLGW | Free, GPL | Fortran | GTO | No | No | No | Yes | Yes | Yes | No |

MOLPRO | Commercial | Fortran | GTO | No | No | No | Yes | Yes | Yes | Yes |

MONSTERGAUSS | Free | Fortran | GTO | No | No | No | Yes | Yes | No | No |

MOPAC | Academic, commercial | Fortran | Minimal GTO | Any | No | Yes | No | No | No | Yes |

MPQC | Free, LGPL | C++ | GTO | No | No | No | Yes | Yes | Yes | No |

MRCC | Academic | Fortran | GTO | No | Yes | No | Yes | Yes | Yes | No |

NRLMOL | Unknown | Fortran | GTO | No | No | No | No | No | Yes | No |

NTChem | Unknown | Unknown | GTO | No | No | No | Yes | Yes | Yes | No |

NWChem | Free, ECL v2 | Fortran 77, C | GTO, PW | Yes (PW), No (GTO) | Yes | No | Yes | Yes | Yes | Yes, CUDA |

Octopus | Free, GPL | Fortran 95, C | Grid | Any | Yes | No | Yes | No | Yes | Yes, CUDA and OpenCL |

ONETEP | Academic (UK), commercial | Fortran | PW | 3d | Yes | No | Yes^{5} |
No | Yes | Yes, CUDA |

OpenAtom | Academic | Charm++ (C++) | PW | 3d | Yes | No | No | No | Yes | Yes |

OpenMX | Free, GPL | C | NAO | 3d | Yes | No | No | No | Yes | No |

ORCA | Academic, commercial | C++ | GTO | No | Yes | Yes | Yes | Yes | Yes | No |

phase0 | Free, GPL | PW^{[2]} |
Unknown | Yes | Yes | |||||

PLATO | Academic | Unknown | NAO | Any | Yes | No | No | No | Yes | No |

PQS | Commercial | Unknown | Unknown | Unknown | Yes | Yes | Yes | Yes | Yes | No |

Priroda | Academic | C | GTO | No | No | Yes | Yes | Yes | Yes | No |

PSI | Free, GPL | C, C++, Python | GTO | No | No | No | Yes | Yes | Yes | No |

PUPIL | Free, GPL | Fortran, C | GTO, PW | Any | Yes | Yes | Yes | Yes | Yes | Yes |

PWmat | Commercial | Fortran | PW | 3d | Yes | No | Yes | Yes | Yes | Yes |

PWscf^{6} |
Free, GPL | Fortran | PW | 3d | No | No | Yes | No | Yes | No |

PyQuante | Free, BSD | Python | GTO | No | No | Yes | Yes | Yes | Yes | No |

PySCF | Free, BSD | Python | GTO | Yes | No | No | Yes | Yes | Yes | No |

Qbox | Free, GPL | C++ | PW | 3d | Yes | No | Yes | No | Yes | No |

Q-Chem | Commercial | Fortran, C++ | GTO | No | Yes | Yes | Yes | Yes | Yes | Yes |

QMCPACK (QMC) | Free, U. Illinois Open Source | C++ | GTO, PW, Spline, Grid, STO | Any | No | No | Yes | Yes | No | Yes, CUDA |

Quantemol-N | Academic, commercial | Fortran | GTO | No | Yes | Yes | Yes | Yes | No | No |

QSite | Unknown | Unknown | GTO | No | Yes | No^{11} |
Yes | Yes | Yes | No |

Quantum ESPRESSO | Free, GPL | Fortran | PW | 3d | Yes | No | Yes | No | Yes | Yes, CUDA |

RMG | Free, GPL | C, C++ | Grid | Any | Yes | No | No | No | Yes | Yes, CUDA |

RSPt | Academic | Fortran, C | FP-LMTO | 3d | No | No | No | No | Yes | Yes |

SAMSON | Free | C++, Python | Multiple | No | Yes | Yes | No | No | Yes | No |

Scigress | Commercial | C++, C, Java, Fortran | GTO | Yes | Yes | Yes | No | No | Yes | No |

Spartan | Commercial | Fortran, C, C++ | GTO | No | Yes | Yes | Yes | Yes | Yes | No |

Siam Quantum | Free, GPL | C | GTO | No | Yes | No | Yes | Yes | Yes | No |

SIESTA | Free, GPL | Fortran | NAO | 3d^{12} |
Yes | No | No | No | Yes | No |

TB-LMTO | Academic | Fortran | LMTO | 3d | No | No | No | No | Yes | No |

TeraChem ^{8} |
Commercial | C, CUDA | GTO | No | Yes | No | Yes | Yes | Yes | Yes |

TURBOMOLE | Commercial | Fortran | GTO | Yes | Yes | No | Yes | Yes | Yes | No |

VASP | Academic (AT), commercial | Fortran | PW | 3d | Yes | No | Yes | Yes | Yes | Yes |

WIEN2k | Commercial | Fortran, C | FP-(L)APW+lo | 3d | Yes | No | Yes | No | Yes | No |

xtb | Academic | Fortran | Minimal GTO | 3d | No | Yes | No | No | No | No |

Yambo Code | Free, GPL | Fortran | PW | 3d | No | No | Yes | Yes | No | No |

^{†} "Academic": academic (no cost) license possible upon request; "Commercial": commercially distributed.

^{‡} Support for periodic systems (3d-crystals, 2d-slabs, 1d-rods and isolated molecules): 3d-periodic codes always allow simulating systems with lower dimensionality within a supercell. Specified here is the ability for simulating within lower periodicity.

^{1} The CAMPOS project(which includes Dacapo) states that all code is GPL. The Dacapo distribution contains no license information.

^{2} QuanPol is a full spectrum and seamless (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESS-US.^{[3]}

^{3} Through Ascalaph

^{4} Through interface to MOPAC

^{5} Using exact exchange DFT

^{6} Distributed with Quantum ESPRESSO

^{7} Web service integrating MPQC.

^{8} TeraChem is the first fully GPU-accelerated quantum chemistry software.

^{9} Atomistix ToolKit also contains finite-bias NEGF electron transport calculations with open boundary conditions.

^{10} Through CRYSCOR program.

^{11} However, available in the Schrödinger Suite.

^{12} SIESTA also contains finite-bias NEGF electron transport calculations with open boundary conditions using TranSIESTA.

^{13} FPLO has fully relativistic calculation.

^{14} In September 2017, large part of MOLCAS was released under LGPL.

## Further programsEdit

## See alsoEdit

- List of software for Monte Carlo molecular modeling
- Comparison of software for molecular mechanics modeling
- Molecular design software
- Molecule editor
- Molecular modeling on GPUs
- List of software for nanostructures modeling
- Semi-empirical quantum chemistry methods
- Computational chemical methods in solid state physics, with periodic boundary conditions
- Valence bond programs
- Car–Parrinello molecular dynamics

## ReferencesEdit

**^**"Order MOLCAS".**^**Kaneko, Tomoaki; Tajima, Nobuo; Yamasaki, Takahiro; Nara, Jun; Schimizu, Tatsuo; Kato, Koichi; Ohno, Takahisa (2018). "Hybrid density functional analysis of distribution of carbon-related defect levels at 4H-SiC(0001)/SiO2 interface".*Applied Physics Express*.**11**(1): 011302. Bibcode:2018APExp..11a1302K. doi:10.7567/APEX.11.011302. ISSN 1882-0778.**^**Change History of GAMESS

## Further readingEdit

- Young, David (2001).
*Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems*. New York: John Wiley & Sons. pp. 322–359. ISBN 978-0-471-33368-5. - "NVIDIA GPU Applications". NVIDIA. Retrieved 9 July 2014.
- "Major codes in electronic-structure theory, quantum chemistry, and molecular-dynamics - Nomad repository". NOMAD. Retrieved 19 November 2017.