Wikipedia / List of quantum chemistry and solid-state physics software
Wikipedia / 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† | ||||||
, GPL | , CUDA | ||||||
, GPL | |||||||
, CUDA | , HDF5, custom | ||||||
Atomistix ToolKit (QuantumATK) | , CUDA | , HDF5 | |||||
, GPL | |||||||
CASINO (QMC) | , OpenACC | ||||||
Yes, OpenACC | |||||||
, LGPL | |||||||
, MIT | |||||||
, GPL | |||||||
, LGPL | , LSDalton | ||||||
DFTK | , MIT | , HDF5 | |||||
, LGPL | |||||||
, MIT | , OpenACC, CuBLAS | , HDF5, custom | , HDF5 | ||||
, GPL | |||||||
Firefly (formerly PC GAMESS) | |||||||
, CUDA | |||||||
, GPL | |||||||
MOLCAS / OpenMolcas | / LGPL | , HDF5 | |||||
, LGPL | |||||||
, LGPL | |||||||
, BSD v2 | |||||||
, ECL v2 | , CUDA | ||||||
, GPL | Fortran 2008, C, C++ | , NetCDF | , custom | ||||
, CUDA | , HDF5 | ||||||
Charm++ (C++) | |||||||
, GPL | |||||||
, GPL | |||||||
, LGPL v3 | , BrianQC | ||||||
, BSD | |||||||
, GPL | |||||||
, BrianQC | |||||||
, HDF5 | |||||||
, GPL | , CUDA | , HDF5 | , HDF5 | ||||
, GPL | , CUDA | ||||||
, GPL | , NetCDF | , NetCDF | |||||
, CUDA | |||||||
, HDF5 | |||||||
, GPL | , CUDA | , HDF5 | |||||
Package | License† |
Quantum chemistry and solid-state physics characteristics
Package | Periodic‡ | TDHF | |||||||||||
ABINIT | Slater-type_orbital | ||||||||||||
ACES | |||||||||||||
AMS: ADF, BAND, DFTB | STO, NAO | ||||||||||||
AMPAC | |||||||||||||
Atomistix ToolKit (QuantumATK) | NAO, EHT, PW | ||||||||||||
BigDFT | Wavelet | ||||||||||||
CADPAC | |||||||||||||
CASINO (QMC) | |||||||||||||
CASTEP | |||||||||||||
COLUMBUS | |||||||||||||
CONQUEST | NAO, Spline | 5 | |||||||||||
CP2K | |||||||||||||
CPMD | |||||||||||||
CRYSTAL | 10 | ||||||||||||
Dalton | |||||||||||||
DFTK | |||||||||||||
DIRAC | |||||||||||||
DMol3 | NAO | ||||||||||||
eT | |||||||||||||
FHI-aims | NAO | ||||||||||||
Firefly (formerly PC GAMESS) | |||||||||||||
FLEUR | |||||||||||||
FreeON (formerly MondoSCF) | |||||||||||||
GAMESS (UK) | |||||||||||||
GAMESS (US) | 2 | ||||||||||||
Gaussian | |||||||||||||
Jaguar | 11 | ||||||||||||
MADNESS | Wavelet | ||||||||||||
MOLCAS | |||||||||||||
MOLPRO | |||||||||||||
MOPAC | Minimal GTO | ||||||||||||
MPQC | |||||||||||||
MRCC | |||||||||||||
NESSIE | |||||||||||||
NWChem | |||||||||||||
Octopus | Grid | ||||||||||||
ONETEP | |||||||||||||
OpenAtom | |||||||||||||
OpenMX | NAO | ||||||||||||
ORCA | |||||||||||||
PARSEC | Grid | ||||||||||||
PQS | |||||||||||||
PSI | |||||||||||||
PyQuante | |||||||||||||
PySCF | |||||||||||||
Qbox | |||||||||||||
Q-Chem | |||||||||||||
Quantum ESPRESSO | |||||||||||||
RESCU | Grid, NAO, PW | ||||||||||||
RMG | Grid | ||||||||||||
Scigress | |||||||||||||
SIESTA | NAO | 12 | 21 | ||||||||||
Spartan | |||||||||||||
TURBOMOLE | |||||||||||||
VASP | |||||||||||||
WIEN2k | |||||||||||||
Yambo | |||||||||||||
Package | Periodic‡ | TDHF |
Post processing packages in quantum chemistry and solid-state physics
Package | License† | 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++ | Natural orbitals, natural transition orbitals, exciton descriptor, density difference, and others |
See also
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.
10 Through CRYSCOR program.
References
Further reading
External links