List of quantum chemistry and solid-state physics software
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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[1] | 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 |
| DFTK[2] | Free, MIT | Julia | Yes | Yes | Yes, CUDA, ROCm | Yes, HDF5 | Unknown |
| DIRAC | Free, LGPL | Fortran 77, Fortran 90, C | Yes | No | No | Unknown | Unknown |
| DMol3 | Commercial | Fortran 90 | Yes | Unknown | No | Unknown | Unknown |
| FLEUR[3] | 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[4] / LGPL | Fortran, C, C++, Python, Perl | Yes | Yes | Yes | Yes, HDF5 | Unknown |
| MOLPRO | Commercial | Fortran | Yes | Yes | Yes | Unknown | Unknown |
| MOPAC | Free, LGPL[5] | 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 2008, C, C++ | Yes | Yes | Yes, CUDA and ROCm | Yes, NetCDF | Yes, custom |
| 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 |
| 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 |
| QMCPACK | Free, UIUC/NCSA | C++ | Yes | Yes | Yes, CUDA, HIP, SYCL | Yes, HDF5, XML | Yes, HDF5 |
| 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 | Yes, HDF5 | 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 [1] | 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 |
| DFTK | PW | any | No | No | No | No | No | No | No | No | Yes | No | No |
| 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 |
| MRCC | GTO | No | No | Yes | Yes | Yes | Yes | Yes | Yes | arbitrary order | Yes | Yes | No |
| 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 | 3d12 | Yes | No | No | No | No | No | No | No | Yes | Yes | No21 |
| 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[6][7] | Free | C++ | Interfaces with Q-Chem and other packages | Franck-Condon factors, photoionization cross-sections, photoelectron angular distributions, magnetic properties |
| Libwfa[8] | Free | C++ | Interfaces with Q-Chem and MOLCAS | Natural orbitals, natural transition orbitals, exciton descriptor, density difference, and others |
See also
- List of software for Monte Carlo molecular modeling
- List of computational physics software
- 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 method
- Computational chemical methods in solid-state physics, with periodic boundary conditions
- Valence bond programs
- Car–Parrinello molecular dynamics
- Community code database from MolSSI
Footnotes
† "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.
2 QuanPol is a full spectrum (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESS-US.[9]
10 Through CRYSCOR Archived 2019-12-26 at the Wayback Machine program.