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.
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++ | Unknown | Unknown | 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 (ATK) | Commercial | C++, Python | Yes | Yes | No | 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 | Unknown | Unknown | 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 | Unknown | Unknown | 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[1] | 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[2] 14 / LGPL | Fortran, C, C++, Python, Perl | Yes | Yes | Yes | Yes, HDF5 | Unknown |
| MOLPRO | Commercial | Fortran | Yes | Yes | Yes | Unknown | Unknown |
| MOPAC | Free, LGPL[3] | Fortran | Unknown | Unknown | Yes | Unknown | Unknown |
| MPQC | Free, LGPL | C++ | Unknown | Unknown | No | Unknown | Unknown |
| NWChem | Free, ECL v2 | Fortran 77, C | Unknown | Unknown | Yes, CUDA | Unknown | Unknown |
| Octopus | Free, GPL | Fortran 95, C | Yes | Yes | Yes, CUDA and OpenCL | Yes, NetCDF | Unknown |
| ONETEP | Academic (UK), 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 | Unknown | Unknown | 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 | Unknown | Unknown | No | Unknown | Unknown |
| Qbox | Free, GPL | C++ | Unknown | Unknown | 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 | Yes | Yes | No | 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 (ATK) | NAO, EHT, PW | Any9 | Yes | Yes | No | Unknown | No | Unknown | No | No | No | Unknown | Unknown |
| 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 | Yes5 | 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 | No | Yes | Yes | No |
| Dalton | GTO | No | No | No | Yes | Unknown | Yes | Unknown | 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 | Yes16 | No | Yes | Unknown | Unknown |
| FLEUR | FP-(L)APW+lo | 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 | Yes16 | 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 | Yes17 | 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 | Unknown | No | up to (Q) | Yes | Unknown | Unknown |
| NWChem | GTO, PW | Yes (PW), No (GTO) | Yes | No | Yes | Unknown | Yes | Unknown | No | up to (Q) | Yes | Unknown | Unknown |
| Octopus | Grid | any | Yes | No | Yes | Unknown | No | No | No | No | Yes | Yes | Yes |
| ONETEP | PW | 3d | Yes | No | Yes5 | 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 | Unknown | Yes | Unknown | Yes | up to (T) | Yes | Unknown | Unknown |
| PyQuante | GTO | No | No | Yes | Yes | Unknown | Yes | Unknown | No | No | Yes | Unknown | Unknown |
| PySCF | GTO | Yes | No | No | Yes | Unknown | Yes | Unknown | No | up to (T) | Yes | Unknown | 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 ESPRESSO6 | 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 | Unknown | Yes | Yes | No | No | Yes | Yes | Yes |
| WIEN2k | FP-(L)APW+lo | 3d | Yes | No | Yes | Unknown | No | Unknown | 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[4][5] | Free | C++ | Interfaces with Q-Chem and other packages | Franck-Condon factors, photoionization cross-sections, photoelectron angular distributions, magnetic properties |
| Libwfa[6] | 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
- 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 and seamless (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESS-US.[7]
10 Through CRYSCOR Archived 2019-12-26 at the Wayback Machine program.
References
- Wortmann, Daniel; Michalicek, Gregor; Baadji, Nadjib; Betzinger, Markus; Bihlmayer, Gustav; Bröder, Jens; Burnus, Tobias; Enkovaara, Jussi; Freimuth, Frank; Friedrich, Christoph; Gerhorst, Christian-Roman; Granberg Cauchi, Sabastian; Grytsiuk, Uliana; Hanke, Andrea; Hanke, Jan-Philipp; Heide, Marcus; Heinze, Stefan; Hilgers, Robin; Janssen, Henning; Klüppelberg, Daniel Aaaron; Kovacik, Roman; Kurz, Philipp; Lezaic, Marjana; Madsen, Georg K. H.; Mokrousov, Yuriy; Neukirchen, Alexander; Redies, Matthias; Rost, Stefan; Schlipf, Martin; Schindlmayr, Arno; Winkelmann, Miriam; Blügel, Stefan (3 May 2023), "FLEUR", Zenodo, Bibcode:2023zndo...7576163W, doi:10.5281/zenodo.7576163
- "Order MOLCAS".
- "MOPAC has been re-released under the open-source LGPL license".
- Gozem, Samer; Krylov, Anna I. (2021-05-31). "The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling". WIREs Computational Molecular Science. 12 (2). doi:10.1002/wcms.1546. ISSN 1759-0876. S2CID 232154733.
- Alessio, Maristella; Krylov, Anna I. (2021-06-30). "Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties: Theory and Applications to Single-Molecule Magnets". Journal of Chemical Theory and Computation. 17 (7): 4225–4241. doi:10.1021/acs.jctc.1c00430. ISSN 1549-9618. PMID 34191507. S2CID 235698464.
- "TheoDORE". theodore-qc.sourceforge.io. Retrieved 2021-08-15.
- Change History of GAMESS
Further reading
- 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.
- "atomistic.software - atomistic simulation engines and their citation trends". GitHub. Retrieved 23 November 2021.
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