# List of quantum chemistry and solid-state physics software

IMPORTANT NOTE – READ BEFORE ADDING AN ENTRY This is a list of notable Quantum chemistry computer programs,hhh as judged by Wikipedia's notability policies, obtained by searching Wikipedia for WP:N. Please don't add external links or wikilinks to nonexistent articles – instead, read our notability policies and write the article first, ensuring to demonstrate notability. Entries without articles, redlinks, external links, and links to articles that aren't about the program in question will be pruned periodically. Fill in the background info too, please, to make this article useful. Important note ends. 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.

## Overview

The following tables illustrates some of the main capabilities of notable packages:

### Numerical details

| Package | License$^†$ | Language | MPI | OpenMP | GPU | I/O libraries | Parallel I/O |
| ABINIT | Free, GPL | Fortran | Yes | Yes | Yes, CUDA | Yes, HDF5, NetCDF | Yes, Fortran and HDF5 |
| ACES | Free, GPL | Fortran, C++ | Yes | No | Yes | Un­known | Un­known |
| ADF, Amsterdam Modeling Suite | Commercial | Fortran | Un­known | Un­known | Yes, CUDA | Yes, HDF5, custom | Un­known |
| AMPAC | Academic | Un­known | Un­known | Un­known | No | Un­known | Un­known |
| Atomistix ToolKit (QuantumATK) | Commercial | C++, Python | Yes | Yes | Yes, CUDA | Yes, HDF5, NetCDF | Yes, HDF5 |
| BigDFT | Free, GPL | Fortran | Yes | Yes | Yes | Yes, HDF5, NetCDF | Yes, HDF5, NetCDF |
| CADPAC | Academic | Fortran | Un­known | Un­known | No | Un­known | Un­known |
| CASINO (QMC) | Academic | Fortran 2003 | Yes | Yes | Yes, OpenACC | No | No |
| CASTEP | Academic, commercial | Fortran 95, Fortran 2003 | Yes | Yes | No | Un­known | Un­known |
| COLUMBUS | Free, LGPL | Fortran | Yes | No | No | No | No |
| CONQUEST | Free, MIT | Fortran 90 | Yes | Yes | No | Un­known | Un­known |
| CP2K | Free, GPL | Fortran 95 | Yes | Yes | Yes, CUDA and OpenCL | Un­known | Un­known |
| CPMD | Academic | Fortran | Yes | Yes | No | Un­known | Un­known |
| CRYSTAL | Academic (UK), Commercial (IT) | Fortran | Yes | Yes | No | Un­known | Un­known |
| Dalton | Free, LGPL | Fortran | Yes | Yes, LSDalton | No | Un­known | Un­known |
| DIRAC | Free, LGPL | Fortran 77, Fortran 90, C | Yes | No | No | Un­known | Un­known |
| DMol3 | Commercial | Fortran 90 | Yes | Un­known | No | Un­known | Un­known |
| FLEUR | Free, MIT | Fortran 95 | Yes | Yes | Yes, OpenACC, CuBLAS | Yes, HDF5, custom | Yes, HDF5 |
| FHI-aims | Academic, commercial | Fortran | Yes | Un­known | Yes | Un­known | Un­known |
| FreeON (formerly MondoSCF) | Free, GPL | Fortran 95 | Un­known | Un­known | No | Un­known | Un­known |
| Firefly (formerly PC GAMESS) | Academic | Fortran, C, Assembly | Un­known | Un­known | Yes | Un­known | Un­known |
| GAMESS (UK) | Academic UK, Commercial | Fortran | Un­known | Un­known | Yes | Un­known | Un­known |
| GAMESS (US) | Academic | Fortran | Yes | Yes | Yes | Un­known | Un­known |
| Gaussian | Commercial | Fortran | Un­known | Un­known | Yes, CUDA | Un­known | Un­known |
| Jaguar | Commercial | Fortran, C | Un­known | Un­known | No | Un­known | Un­known |
| MADNESS | Free, GPL | C++ | Un­known | Un­known | No | Un­known | Un­known |
| MOLCAS / OpenMolcas | Academic, commercial / LGPL | Fortran, C, C++, Python, Perl | Yes | Yes | Yes | Yes, HDF5 | Un­known |
| MOLPRO | Commercial | Fortran | Yes | Yes | Yes | Un­known | Un­known |
| MOPAC | Free, LGPL | Fortran | Un­known | Un­known | Yes | Un­known | Un­known |
| MPQC | Free, LGPL | C++ | Yes | Un­known | No | Un­known | Un­known |
| NESSIE | Free, BSD v2 | Fortran | Yes | Yes | Un­known | Un­known | Un­known |
| NWChem | Free, ECL v2 | Fortran 77, C | Yes | Yes | Yes, CUDA | Un­known | Un­known |
| Octopus | Free, GPL | Fortran 95, C | Yes | Yes | Yes, CUDA and OpenCL | Yes, NetCDF | Un­known |
| ONETEP | Academic, Commercial | Fortran 2003 | Yes | Yes | Yes, CUDA | Yes, HDF5 | Un­known |
| OpenAtom | Academic | Charm++ (C++) | Un­known | Un­known | Yes | Un­known | Un­known |
| OpenMX | Free, GPL | C | Yes | Yes | No | No | No |
| ORCA | Academic, commercial | C++ | Yes | Un­known | No | Un­known | Un­known |
| PARSEC | Free, GPL | Fortran | Yes | Yes | No | Un­known | Un­known |
| PQS | Commercial | Un­known | Un­known | Un­known | No | Un­known | Un­known |
| PSI | Free, LGPL v3 | C, C++, Python | No | Yes | With plugin, BrianQC | Un­known | Un­known |
| PyQuante | Free, BSD | Python | Un­known | Un­known | No | Un­known | Un­known |
| PySCF | Free, BSD | Python | Yes | Yes | With plugin, GPU4PySCF | Un­known | Un­known |
| Qbox | Free, GPL | C++ | Yes | Yes | No | Un­known | Un­known |
| Q-Chem | Academic, commercial | Fortran, C, C++ | Yes | Yes | With plugin, BrianQC | Un­known | Un­known |
| Quantum ESPRESSO | Free, GPL | Fortran | Yes | Yes | Yes, CUDA | Yes, HDF5 | Yes, HDF5 |
| RMG | Free, GPL | C, C++ | Un­known | Un­known | Yes, CUDA | Un­known | Un­known |
| SAMSON | Free | C++, Python | Un­known | Un­known | No | Un­known | Un­known |
| Scigress | Commercial | C++, C, Java, Fortran | Un­known | Un­known | No | Un­known | Un­known |
| SIESTA | Free, GPL | Fortran 2003 | Yes | Yes | Yes | Yes, NetCDF | Yes, NetCDF |
| Spartan | Commercial | Fortran, C, C++ | Un­known | Un­known | No | Un­known | Un­known |
| TeraChem | Commercial | C, CUDA | Un­known | Un­known | Yes, CUDA | Un­known | Un­known |
| TURBOMOLE | Commercial | Fortran, C, C++ | Yes | Yes | Yes | Un­known | Un­known |
| VASP | Academic (AT), Commercial | Fortran | Yes | Yes | Yes | Un­known | Un­known |
| WIEN2k | Commercial | Fortran 90, C | Yes | Yes | No | No | No |
| Yambo | Free, GPL | Fortran | Yes | Yes | Yes, CUDA | Yes, HDF5, NetCDF | Yes, HDF5 |
| Package | License$^†$ | Language | MPI | OpenMP | GPU | I/O libraries | Parallel I/O |

### Quantum chemistry and solid-state physics characteristics

| Package | Basis | Periodic$^‡$ | MD | Semi-emp. | HF | TDHF | Post-HF | MP | MRCI | CC | DFT | TDDFT | GWA |
| ABINIT | PW | 3d | Yes | No | No | Un­known | No | No | No | No | Yes | Yes | Yes Slater-type_orbital |
| ACES | GTO | No | No | No | Yes | Un­known | Yes | Un­known | No | up to Q | Yes | Un­known | Un­known |
| AMS: ADF, BAND, DFTB | STO, NAO | Any | Yes | Yes | Yes | Yes | Yes | Yes | No | No | Yes | Yes | Yes |
| AMPAC | Un­known | Un­known | No | Yes | No | Un­known | No | Un­known | No | No | No | Un­known | Un­known |
| Atomistix ToolKit (QuantumATK) | NAO, EHT, PW | Any | Yes | Yes | No | Un­known | No | Un­known | No | No | Yes | Un­known | Yes |
| BigDFT | Wavelet | any | Yes | No | Yes | Un­known | No | Un­known | No | No | Yes | Yes | No |
| CADPAC | GTO | No | No | No | Yes | Un­known | Yes | Un­known | No | up to D | Yes | Un­known | Un­known |
| CASINO (QMC) | GTO, PW, Spline, Grid, STO | any | No | No | No | No | Yes | No | No | No | No | No | No |
| CASTEP | PW | 3d | Yes | No | Yes | Un­known | No | Un­known | No | No | Yes | Yes | Un­known |
| COLUMBUS | GTO | No | No | No | Yes | No | Yes | No | Yes | No | No | No | No |
| CONQUEST | NAO, Spline | 3d | Yes | No | Yes5 | Un­known | No | Un­known | No | No | Yes | Un­known | Un­known |
| CP2K | HybridGTO, PW | any | Yes | Yes | Yes | Un­known | Yes | Yes | No | No | Yes | Yes | Yes |
| CPMD | PW | 3d | Yes | No | Yes | Un­known | No | Un­known | No | No | Yes | Un­known | Un­known |
| CRYSTAL | GTO | any | Yes | No | Yes | Un­known | Yes10 | Yes | No | Yes | Yes | No | No |
| Dalton | GTO | No | No | No | Yes | Un­known | Yes | Yes | Yes | up to (T) | Yes | Un­known | Un­known |
| DIRAC | GTO | No | No | No | Yes | Un­known | Yes | Yes | Yes | up to (T) | Yes | Yes | No |
| DMol3 | NAO | any | No | No | No | Un­known | No | Un­known | No | No | Yes | Yes | Un­known |
| eT | GTO | No | No | No | Yes | Yes | Yes | No | No | up to (T) | No | No | No |
| FHI-aims | NAO | any | Yes | No | Yes | Un­known | Yes | Yes | No | No | Yes | Un­known | Yes |
| Firefly (formerly PC GAMESS) | GTO | No | Yes | Yes | Yes | Un­known | Yes | Un­known | Yes | No | Yes | Un­known | Un­known |
| FLEUR | FP-(L)APW+lo | 2d, 3d | No | No | Yes | No | Yes | No | No | No | Yes | No | Yes |
| FreeON (formerly MondoSCF) | GTO | any | Yes | No | Yes | Un­known | Yes | Un­known | No | No | Yes | Un­known | Un­known |
| GAMESS (UK) | GTO | No | No | Yes | Yes | Un­known | Yes | Yes | Yes | up to (T) | Yes | No | No |
| GAMESS (US) | GTO | No | Yes2 | Yes | Yes | Un­known | Yes | Yes | Yes | up to (T) | Yes | Un­known | Un­known |
| Gaussian | GTO | any | Yes | Yes | Yes | Un­known | Yes | Yes | No | up to (T) | Yes | Yes | No |
| Jaguar | GTO | No | Yes | No11 | Yes | Un­known | Yes | Un­known | No | No | Yes | Un­known | Un­known |
| MADNESS | Wavelet | No | No | No | Yes | Un­known | Yes | Un­known | No | No | Yes | Un­known | Un­known |
| MOLCAS | GTO | No | Yes | Yes | Yes | No | Yes | Yes | Yes | up to (T) | Yes | No | No |
| MOLPRO | GTO | No | No | No | Yes | Un­known | Yes | Un­known | Yes | up to (T) | Yes | Un­known | Un­known |
| MOPAC | Minimal GTO | any | No | Yes | No | Un­known | No | Un­known | No | No | No | Un­known | Un­known |
| MPQC | GTO | No | No | No | Yes | Un­known | Yes | Yes | No | up to (Q) | Yes | Un­known | Un­known |
| NESSIE | Finite Element | Yes | No | No | Yes | No | No | No | No | No | Yes | Yes | Yes |
| NWChem | GTO, PW | Yes (PW), No (GTO) | Yes | No | Yes | Yes | Yes | Yes | No | up to (Q) | Yes | Yes | Un­known |
| Octopus | Grid | any | Yes | No | Yes | Un­known | No | No | No | No | Yes | Yes | Yes |
| ONETEP | PW | 3d | Yes | No | Yes | Un­known | No | Un­known | No | No | Yes | Un­known | Un­known |
| OpenAtom | PW | 3d | Yes | No | No | Un­known | No | Un­known | No | No | Yes | Un­known | Un­known |
| OpenMX | NAO | any | Yes | No | No | Un­known | No | Un­known | No | No | Yes | Un­known | Un­known |
| ORCA | GTO | No | Yes | Yes | Yes | Yes | Yes | Yes | Yes | up to (T) | Yes | Yes | No |
| PARSEC | Grid | any | Yes | No | Yes | Un­known | No | Un­known | No | No | Yes | Un­known | Un­known |
| PQS | Un­known | Un­known | Yes | Yes | Yes | Un­known | Yes | Un­known | No | up to (T) | Yes | Un­known | Un­known |
| PSI | GTO | No | No | No | Yes | Yes | Yes | Yes | Yes | up to (T) | Yes | Yes | Un­known |
| PyQuante | GTO | No | No | Yes | Yes | Un­known | Yes | Un­known | No | No | Yes | Un­known | Un­known |
| PySCF | GTO | Yes | No | No | Yes | Yes | Yes | Yes | No | up to (T) | Yes | Yes | Un­known |
| Qbox | PW | 3d | Yes | No | Yes | Un­known | No | Un­known | No | No | Yes | Un­known | Un­known |
| Q-Chem | GTO | No | Yes | Yes | Yes | Un­known | Yes | Yes | No | up to (T) | Yes | Yes | No |
| Quantum ESPRESSO | PW | 3d | Yes | No | Yes | Un­known | No | No | No | No | Yes | Yes | Yes |
| RESCU | Grid, NAO, PW | Any | No | No | Yes | No | No | No | No | No | Yes | No | No |
| RMG | Grid | any | Yes | No | No | Un­known | No | Un­known | No | No | Yes | Un­known | Un­known |
| Scigress | GTO | Yes | Yes | Yes | No | Un­known | No | Un­known | No | No | Yes | Un­known | Un­known |
| SIESTA | NAO | 3d$^{12}$ | Yes | No | No | No | No | No | No | No | Yes | Yes | No$^{21}$ |
| Spartan | GTO | No | Yes | Yes | Yes | Un­known | Yes | Un­known | No | up to (T) | Yes | Un­known | Un­known |
| TURBOMOLE | GTO | Yes | Yes | Yes | Yes | Yes | Yes | Yes | No | up to (T) | Yes | Yes | Yes |
| VASP | PW | 3d | Yes | No | Yes | Yes | Yes | Yes | No | No | Yes | Yes | Yes |
| WIEN2k | FP-(L)APW+lo | 3d | Yes | No | Yes | No | No | No | No | No | Yes | No | Yes |
| Yambo | PW | 3d | No | No | Yes | Yes | Yes | Un­known | No | No | No | No | Yes |
| Package | Basis | Periodic$^‡$ | MD | Semi-emp. | HF | TDHF | Post-HF | MP | MRCI | CC | DFT | TDDFT | GWA |

### Post processing packages in quantum chemistry and solid-state physics

| Package | License$^†$ | Language | Input | Output |
| ezSpectra | Free | C++ | Interfaces with Q-Chem and other packages | Franck-Condon factors, photoionization cross-sections, photoelectron angular distributions, magnetic properties |
| Libwfa | Free | C++ | Interfaces with Q-Chem and MOLCAS | Natural orbitals, natural transition orbitals, exciton descriptor, density difference, and others |