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
[edit ]The following tables illustrates some of the main capabilities of notable packages:
Numerical details
[edit ]| 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 | Yes, OpenACC | 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
[edit ]| 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
[edit ]| 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
[edit ]- 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– Program for simulating chemical structures
- Molecular modeling on GPUs– Using graphics processing units for molecular simulations
- List of software for nanostructures modeling
- Semi-empirical quantum chemistry method– Method in quantum chemistry
- Computational chemical methods in solid-state physics, with periodic boundary conditions
- Valence bond programs
- Car–Parrinello molecular dynamics– Computational chemistry software package
Footnotes
[edit ]† "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年12月26日 at the Wayback Machine program.
References
[edit ]- 1 2 Lotrich, V.; Flocke, N.; Ponton, M.; Yau, A. D.; Perera, A.; Deumens, E.; Bartlett, R. J. (5 May 2008). "Parallel implementation of electronic structure energy, gradient, and Hessian calculations". The Journal of Chemical Physics. 128 (19). doi:10.1063/1.2920482. ISSN 0021-9606.
- ↑ "DFTK.jl: The density-functional toolkit".
- ↑ 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年05月31日). "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年06月30日). "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年08月15日.
- ↑ Change History of GAMESS
Further reading
[edit ]- 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.
External links
[edit ]- "NVIDIA GPU Applications". NVIDIA. Retrieved 9 July 2014.
- "atomistic.software - atomistic simulation engines and their citation trends". GitHub. Retrieved 23 November 2021.
- Community code database from MolSSI