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 | 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 |
[citation needed] | Free, GPL | C++ | Unknown | Unknown | Yes, CUDA | Unknown | Unknown |
AMPAC | Academic | Unknown | Unknown | Unknown | No | Unknown | Unknown |
Atomistix ToolKit (ATK) | Commercial | C++, Python | Unknown | Unknown | No | Unknown | Unknown |
[1] | Free, GPL | Fortran | Yes | Yes | Yes | Unknown | Unknown |
BigDFT | Free, GPL | Fortran | Yes | Yes | Yes | Unknown | Unknown |
[2] | Commercial | C++, CUDA | Unknown | Unknown | Yes | Unknown | Unknown |
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 |
CFOUR (fork van ACES) | Academic | Fortran, C++ | Unknown | Unknown | No | Unknown | Unknown |
COLUMBUS | Academic | Fortran | Unknown | Unknown | No | Unknown | Unknown |
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 | Unknown | Unknown | No | Unknown | Unknown |
CRYSTAL | Academic (UK), Commercial (IT) | Fortran | Unknown | Unknown | No | Unknown | Unknown |
DACAPO | Free, GPL | Fortran | Unknown | Unknown | No | Unknown | Unknown |
Dalton | Free, LGPL | Fortran | Yes | Yes, LSDalton | No | Unknown | Unknown |
[citation needed] | Academic, commercial | Fortran | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Free, LGPL | Fortran, C, Python | Yes | Yes | Yes, , | Unknown | Unknown |
[3][4] | Free, MIT | Julia | Yes | Yes | No | Yes, HDF5 | No |
(succeeded by )[citation needed] | Free, GPL | C++ | Unknown | Unknown | No | Unknown | Unknown |
DIRAC | Academic | Fortran 77, Fortran 90, C | Yes | No | No | Unknown | Unknown |
DMol3 | Commercial | Fortran 90 | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Free, GPL | Fortran 95 | Yes | Yes | No | Unknown | Unknown |
[citation needed] | Academic, commercial | Fortran | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Free, GPL | Fortran | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Free, GPL | C++ | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Free, GPL | C++ | No | Yes | No | Yes, HDF5 | No |
[citation needed] | Cloud, Free Tier | Python | Unknown | Unknown | Yes | Unknown | Unknown |
[citation needed] | Free, GPL | Fortran 95 | Yes | Yes | No | Unknown | Unknown |
[citation needed] | Free, LGPL | C, Fortran 90 | Unknown | Unknown | Yes, CUDA | Unknown | Unknown |
FLEUR[5] | Free, MIT | Fortran 95 | Yes | Yes | Yes, OpenACC, CuBLAS | Yes, HDF5, custom | Yes, HDF5 |
FHI-aims | Academic, commercial | Fortran | Yes | Unknown | Yes | Unknown | Unknown |
[citation needed] | Commercial | Fortran 95, C++, Perl | Unknown | Unknown | No | 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 |
[citation needed] | Free, GPL | Python, C | Unknown | Unknown | Yes | Unknown | Unknown |
[citation needed] | Unknown | Unknown | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Free, GPL | C++ | No | Yes | No | Yes, HDF5 | No |
[citation needed] | Free, GPL | Python, C++ | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Commercial | C++ | Unknown | Unknown | No | Unknown | Unknown |
Jaguar | Commercial | Fortran, C | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Free, GPL | C++ | Unknown | Unknown | Yes, CUDA | Unknown | Unknown |
[citation needed] | Academic | Fortran 95, 03 | Unknown | Unknown | No | Unknown | Unknown |
MADNESS | Free, GPL | C++ | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Commercial | Maple, C, Fortran, Python | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Free, GPL | C++ | Unknown | Unknown | No | Unknown | Unknown |
MOLCAS | Academic, commercial[6] 14 | Fortran, C, C++, Python, Perl | Unknown | Unknown | Yes | Unknown | Unknown |
[citation needed] | Free, GPL | C++ | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Free, GPL | Fortran | Unknown | Unknown | No | Unknown | Unknown |
MOLPRO | Commercial | Fortran | Yes | Yes | Yes | Unknown | Unknown |
[citation needed] | Free | Fortran | Unknown | Unknown | No | Unknown | Unknown |
MOPAC | Academic, commercial | Fortran | Unknown | Unknown | Yes | Unknown | Unknown |
MPQC | Free, LGPL | C++ | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Academic | Fortran | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Unknown | Fortran | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Unknown | Unknown | Unknown | Unknown | No | Unknown | Unknown |
NWChem | Free, ECL v2 | Fortran 77, C | Unknown | Unknown | Yes, CUDA | Unknown | Unknown |
Octopus | Free, GPL | Fortran 95, C | Unknown | Unknown | Yes, CUDA and OpenCL | Unknown | 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 | Unknown | Unknown | No | Unknown | Unknown |
ORCA | Academic, commercial | C++ | Unknown | Unknown | No | Unknown | Unknown |
PARSEC | Free, GPL | Fortran | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Free, GPL | Unknown | Unknown | No | Unknown | Unknown | |
[citation needed] | Academic | Unknown | Unknown | Unknown | No | Unknown | Unknown |
PQS | Commercial | Unknown | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Academic | C | Unknown | Unknown | No | Unknown | Unknown |
PSI | Free, GPL | C, C++, Python | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Free, GPL | Fortran, C | Unknown | Unknown | Yes | Unknown | Unknown |
[citation needed] | Commercial | Fortran | Unknown | Unknown | Yes | 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 | Yes, BrianQC | Unknown | Unknown |
(QMC)[citation needed] | Free, U. Illinois Open Source | C++ | Yes | Yes | Yes, CUDA | Yes, HDF5 | Yes, HDF5 |
[citation needed] | Academic, commercial | Fortran, Python | Partial | Yes | No | Unknown | No |
[citation needed] | Unknown | Unknown | Unknown | Unknown | No | Unknown | Unknown |
Quantum ESPRESSO6 | Free, GPL | Fortran | Yes | Yes | Yes, CUDA | Yes, HDF5 | Yes, HDF5 |
RESCU[citation needed] | Academic, commercial | Matlab, C | Yes | Yes | Yes | Yes, HDF5 | Yes, HDF5 |
RMG | Free, GPL | C, C++ | Unknown | Unknown | Yes, CUDA | Unknown | Unknown |
[citation needed] | Academic | Fortran, C | Unknown | Unknown | Yes | Unknown | Unknown |
[citation needed] | Free | Fortran | Unknown | Unknown | No | Unknown | Unknown |
SAMSON | Free | C++, Python | Unknown | Unknown | No | Unknown | Unknown |
Scigress | Commercial | C++, C, Java, Fortran | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Free, GPL | C | 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 |
[citation needed] | Free, Apache License | C++ | Unknown | Unknown | No | Unknown | Unknown |
[citation needed] | Academic | Fortran | Yes | Yes | Unknown | Unknown | |
[citation needed] | Academic | Fortran | Unknown | Unknown | No | Unknown | Unknown |
TURBOMOLE | Commercial | Fortran | Yes | Yes | No | Unknown | Unknown |
VASP | Academic (AT), Commercial | Fortran | Yes | Yes | Yes | Unknown | Unknown |
[citation needed] | Free, Apache License | C++ | Unknown | Unknown | Yes | Unknown | Unknown |
WIEN2k | Commercial | Fortran, C | Yes | Yes | No | Unknown | Unknown |
Yambo | Free, GPL | Fortran | Yes | Yes | Yes, CUDA | Yes, HDF5, NetCDF | Yes, HDF5 |
Package | License† | Language | MPI | OpenMP | GPU | 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 |
ACES | GTO | No | No | No | Yes | Unknown | Yes | Unknown | No | up to Q | Yes | Unknown | Unknown |
ACE-Molecule[citation needed] | Grid, Lagrange function(Sinc) | any15 | No | Yes | Yes | Unknown | Yes | Unknown | No | No | Yes | Unknown | Unknown |
AMPAC | Unknown | Unknown | No | Yes | No | Unknown | No | Unknown | No | No | No | Unknown | Unknown |
ADF[citation needed] | STO | No | Yes | Yes4 | Yes | Unknown | Yes | Yes | No | No | Yes | Yes | Yes |
Atomistix ToolKit (ATK) | NAO, EHT, PW | Any9 | Yes | Yes | No | Unknown | No | Unknown | No | No | No | Unknown | Unknown |
BerkeleyGW[citation needed] | PW | 3d | No | No | No | Unknown | Yes20 | No | No | No | No | No | Yes |
BigDFT | Wavelet | any | Yes | No | Yes | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
BrianQC | GTO | No | Yes | No | Yes | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
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 | Unknown | Unknown |
COLUMBUS | GTO | No | No | No | Yes | Unknown | Yes | Unknown | Yes | No | No | Unknown | Unknown |
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 |
DACAPO | PW | 3d | Yes | No | No | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
Dalton | GTO | No | No | No | Yes | Unknown | Yes | Unknown | Yes | up to (T) | Yes | Unknown | Unknown |
deMon2k[citation needed] | GTO | No | Yes | No | No | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
DFTB+[citation needed] | NAO, STO | any | Yes | Yes | No | Unknown | No | Unknown | No | No | No | Yes | Unknown |
DFTK[7] | PW | any | No | No | No | No | No | No | No | No | Yes | No | No |
DFT++ (succeeded by JDFTx)[citation needed] | PW, Wavelet | 3d | Yes | No | No | Unknown | No | Unknown | No | No | 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 | Unknown | Unknown |
ELK[citation needed] | FP-LAPW | 3d | No | No | Yes | Unknown | No | No | No | No | Yes | Yes | Yes |
Empire[citation needed] | MinimalSTO | any | No | Yes | No | Unknown | No | Unknown | No | No | No | Unknown | Unknown |
EPW6[citation needed] | PW | 3d | No | No | No | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
ErgoSCF[citation needed] | GTO | No | No | No | Yes | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
ERKALE[citation needed] | GTO | No | No | No | Yes | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
Exabyte.io[citation needed] | PW | 3d | Yes | No | No | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
EXCITING[citation needed] | FP-LAPW | 3d | No | No | Yes | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
EXP-T[citation needed] | GTO | No | No | No | No | Unknown | Yes | Unknown | No | MRCC, up to (T) | No | Unknown | Unknown |
FLEUR[citation needed] | FP-(L)APW+lo | 2d, 3d | No | No | Yes | Unknown | Yes | Unknown | No | No | Yes | Unknown | Unknown |
FHI-aims | NAO | any | Yes | No | Yes | Unknown | Yes | Yes | No | No | Yes | Unknown | Yes |
FPLO[citation needed] | LO+minimum-basis, NAO | any | No | No | No | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
FreeON (formerly MondoSCF) | GTO | any | Yes | No | Yes | Unknown | Yes | Unknown | No | No | Yes | Unknown | Unknown |
Firefly (formerly PC GAMESS) | GTO | No | Yes | Yes | Yes | Unknown | Yes | Unknown | Yes16 | 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 |
GPAW[citation needed] | Grid, NAO, PW | any | Yes | No | Yes5 | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
HiLAPW[citation needed] | FLAPW | 3d | No | No | No | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
HelFEM[citation needed] | Finite elements | No | No | No | Yes | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
HORTON[citation needed] | GTO | No | No | No | Yes | Unknown | Yes | Unknown | No | No | Yes | Unknown | Unknown |
HyperChem[citation needed] | STO, GTO | Yes | Yes | Yes | Yes | Unknown | Yes | Unknown | No | No | Yes | Unknown | Unknown |
Jaguar | GTO | No | Yes | No11 | Yes | Unknown | Yes | Unknown | No | No | Yes | Unknown | Unknown |
JDFTx[citation needed] | PW | 3d | No | No | Yes | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
LOWDIN[citation needed] | GTO | No | Yes | No | Yes | Unknown | Yes | Unknown | No | No | Yes | Unknown | Unknown |
MADNESS | Wavelet | No | No | No | Yes | Unknown | Yes | Unknown | No | No | Yes | Unknown | Unknown |
Maple Quantum Chemistry Package[citation needed] | GTO | No | No | No | Yes | Unknown | Yes | Unknown | No | up to (T) | Yes | Unknown | Unknown |
MISSTEP[citation needed] | PW | No | No | No | No | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
MOLCAS | GTO | No | Yes | Yes | Yes | Unknown | Yes | Yes | Yes | up to (T) | Yes | No | No |
MolDS[citation needed] | STO, GTO | No | No | Yes | No | Unknown | No | Unknown | No | No | No | Unknown | Unknown |
MOLGW[citation needed] | GTO | No | No | No | Yes | Unknown | Yes | Yes | No | No | Yes | Unknown | Yes |
MOLPRO | GTO | No | No | No | Yes | Unknown | Yes | Unknown | Yes17 | up to (T) | Yes | Unknown | Unknown |
MONSTERGAUSS[citation needed] | GTO | No | No | No | Yes | Unknown | Yes | Unknown | No | No | No | 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 |
MRCC[citation needed] | GTO | No | Yes | No | Yes | Unknown | Yes | Unknown | Yes | anyorder | Yes | Unknown | Unknown |
NRLMOL[citation needed] | GTO | No | No | No | No | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
NTChem[citation needed] | GTO | No | No | No | Yes | Unknown | Yes | Unknown | No | Yes | 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 | Unknown | No | No | Yes | Unknown | Unknown |
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 | Unknown | Yes | Yes | Yes19 | up to (T) | Yes | Yes | No |
PARSEC | Grid | any | Yes | No | Yes | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
phase0[citation needed] | PW[2] | Unknown | Unknown | Yes | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown | |
PLATO[citation needed] | NAO | any | Yes | No | No | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
PQS | Unknown | Unknown | Yes | Yes | Yes | Unknown | Yes | Unknown | No | up to (T) | Yes | Unknown | Unknown |
Priroda[citation needed] | GTO | No | No | Yes | Yes | Unknown | Yes | Unknown | No | up to (D) | Yes | Unknown | Unknown |
PSI | GTO | No | No | No | Yes | Unknown | Yes | Unknown | Yes | up to (T) | Yes | Unknown | Unknown |
PUPIL[citation needed] | GTO, PW | any | Yes | Yes | Yes | Unknown | Yes | Unknown | No | No | Yes | Unknown | Unknown |
PWmat[citation needed] | PW | 3d | Yes | No | Yes | Unknown | Yes | Unknown | No | No | 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 | Unknown | No | up to (T) | Yes | Unknown | Unknown |
QMCPACK (QMC)[citation needed] | GTO, PW, Spline, Grid, STO | any | No | No | Yes | Unknown | Yes | Unknown | Yes18 | No | No | Unknown | Unknown |
Quantemol-EC[citation needed] | GTO | No | Yes | Yes | Yes | Unknown | Yes | Unknown | No | No | No | Unknown | Unknown |
QSite[citation needed] | GTO | No | Yes | No11 | Yes | Unknown | Yes | Unknown | No | No | Yes | Unknown | Unknown |
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 |
RSPt[citation needed] | FP-LMTO | 3d | No | No | No | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
SAMSON[citation needed] | Multiple | No | Yes | Yes | No | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
Scigress | GTO | Yes | Yes | Yes | No | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
[citation needed] | GTO | No | Yes | No | Yes | Unknown | Yes | 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 |
SPHInX[citation needed] | PW | 3d | No | No | No | Unknown | No | Unknown | No | No | Yes | Unknown | Unknown |
TB-LMTO[citation needed] | LMTO | 3d | No | No | No | Unknown | No | Unknown | No | No | 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 |
VOTCA-XTP[citation needed] | GTO | No | Yes | No | Yes | Unknown | Yes | Unknown | No | No | Yes | Unknown | Unknown |
WIEN2k | FP-(L)APW+lo | 3d | Yes | No | Yes | Unknown | No | Unknown | No | No | Yes | No | Yes |
xtb[citation needed] | Minimal GTO | 3d | No | Yes | No | Unknown | No | Unknown | No | No | No | Unknown | Unknown |
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 |
---|---|---|---|---|
[citation needed] | Free | Fortran | interfaces with VASP | Grid based partitioning in Atoms in Molecules |
[citation needed] | Free | C++ | interfaces with ADF, FHI-aims, GAMESS, Gaussian, Molpro, Molcas, Turbomole | Evaluates properties on a grid to analyze chemical bonding |
ezSpectra[8][9] | Free | C++ | Interfaces with Q-Chem and other packages | Franck-Condon factors, photoionization cross-sections, photoelectron angular distributions, magnetic properties |
Libwfa[10] | Free | C++ | Interfaces with Q-Chem and other packages | Natural orbitals, natural transition orbitals, exciton descriptor, density difference, and others |
Academic | interfaces with VASP, abinit, Quantum Espresso | Crystal Orbital Hamilton Populations | ||
[citation needed] | MIT | Fortran | Convert from ORCA, CFOUR, MOLPRO, MOLCAS, PSI4, ... to AIM format | Converts to AIM and NBO formats |
[citation needed] | Free, GPL | Fortran | interfaces with many solid-state DFT packages | Maximally localised Wannier functions, density of states, Berry-phase properties, transport properties |
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 methods
- 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.[11]
10 Through CRYSCOR program.
References[]
- ^ Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A.; Jain, Manish; Cohen, Marvin L.; Louie, Steven G. (2012). "BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures". Computer Physics Communications. 183 (6): 1269–1289. arXiv:1111.4429. doi:10.1016/j.cpc.2011.12.006.
- ^ BrianQC
- ^ Herbst, Michael F.; Levitt, Antoine; Cancès, Eric (2021). "DFTK: A Julian approach for simulating electrons in solids". JuliaCon Proceedings. 3 (26): 69. doi:10.21105/jcon.00069.
- ^ "DFTK.jl documentation".
- ^ Euro-Par 2018 : parallel processing : 24th International Conference on Parallel and Distributed Computing, Turin, Italy, August 27-31, 2018, Proceedings. Marco Aldinucci, Luca Padovani, Massimo Torquati. Cham. 2018. ISBN 978-3-319-96983-1. OCLC 1049848809.CS1 maint: others (link)
- ^ "Order MOLCAS".
- ^ Herbst, Michael F.; Levitt, Antoine; Cancès, Eric (2021). "DFTK: A Julian approach for simulating electrons in solids". JuliaCon Proceedings. 3 (26): 69. doi:10.21105/jcon.00069.
- ^ Gozem, Samer; Krylov, Anna I. (2021-05-31). "The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling". WIREs Computational Molecular Science. doi:10.1002/wcms.1546. ISSN 1759-0876.
- ^ 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.
- ^ "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.
- "Major codes in electronic-structure theory, quantum chemistry, and molecular-dynamics - Nomad repository". NOMAD. Retrieved 19 November 2017.
- Density functional theory software
- Computational chemistry software
- Molecular modelling software
- Physics software
- Lists of software