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.
The following tables illustrates some of the main capabilities of notable packages:
| Package | License† | Language | OpenMP | Parallel I/O | ||||
|---|---|---|---|---|---|---|---|---|
| ABINIT | Fortran | , CUDA | , Fortran and HDF5 | |||||
| ACES[1] | Fortran, C++ | |||||||
| , CUDA | , HDF5, custom | |||||||
| Atomistix ToolKit (ATK) | , CUDA | , HDF5 | ||||||
| CASINO (QMC) | Fortran 2003 | |||||||
| Fortran 95, Fortran 2003 | ||||||||
| Fortran 95 | ||||||||
| , LSDalton | ||||||||
| Fortran 77, Fortran 90, C | ||||||||
| FLEUR | Fortran 95 | , OpenACC, CuBLAS | , HDF5, custom | , HDF5 | ||||
| FreeON (formerly MondoSCF) | Fortran 95 | |||||||
| Firefly (formerly PC GAMESS) | ||||||||
| Fortran, C | ||||||||
| C++ | ||||||||
| MOLCAS / OpenMolcas | ||||||||
| , LGPL[3] | ||||||||
| C++ | ||||||||
| , ECL v2 | Fortran 77, C | |||||||
| Fortran 95, C | ||||||||
| Charm++ (C++) | ||||||||
| C | ||||||||
| C++ | ||||||||
| , BrianQC | ||||||||
| , BSD | ||||||||
| , BSD | , GPU4PySCF | |||||||
| C++ | ||||||||
| Fortran, C, C++ | , BrianQC | |||||||
| , HDF5 | ||||||||
| C, C++ | ||||||||
| , NetCDF | ||||||||
| Fortran, C, C++ | ||||||||
| C, CUDA | , CUDA | |||||||
| Fortran 90, C | ||||||||
| , HDF5 | ||||||||
| Package | License† | Language | OpenMP | Parallel I/O |
| Package | Periodic‡ | MD | TDHF | MP | MRCI | CC | TDDFT | GWA | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| ABINIT | Slater-type_orbital | |||||||||||||
| ACES | ||||||||||||||
| AMS: ADF, BAND, DFTB | STO, NAO | |||||||||||||
| AMPAC | ||||||||||||||
| Atomistix ToolKit (ATK) | 9 | |||||||||||||
| BigDFT | Wavelet | |||||||||||||
| CADPAC | ||||||||||||||
| CASINO (QMC) | GTO, PW, Spline, Grid, STO | |||||||||||||
| CASTEP | ||||||||||||||
| COLUMBUS | ||||||||||||||
| CONQUEST | NAO, Spline | 5 | ||||||||||||
| CP2K | ||||||||||||||
| CPMD | ||||||||||||||
| CRYSTAL | 10 | |||||||||||||
| Dalton | ||||||||||||||
| DIRAC | ||||||||||||||
| DMol3 | NAO | |||||||||||||
| eT | ||||||||||||||
| FHI-aims | NAO | |||||||||||||
| Firefly (formerly PC GAMESS) | Yes16 | |||||||||||||
| FLEUR | ||||||||||||||
| FreeON (formerly MondoSCF) | ||||||||||||||
| GAMESS (UK) | ||||||||||||||
| GAMESS (US) | 2 | Yes16 | ||||||||||||
| Gaussian | ||||||||||||||
| Jaguar | 11 | |||||||||||||
| MADNESS | Wavelet | |||||||||||||
| MOLCAS | ||||||||||||||
| MOLPRO | Yes17 | |||||||||||||
| MOPAC | ||||||||||||||
| MPQC | ||||||||||||||
| NWChem | ||||||||||||||
| Octopus | Grid | |||||||||||||
| ONETEP | ||||||||||||||
| OpenAtom | ||||||||||||||
| OpenMx | NAO | |||||||||||||
| ORCA | ||||||||||||||
| PARSEC | Grid | |||||||||||||
| PQS | ||||||||||||||
| PSI | ||||||||||||||
| PyQuante | ||||||||||||||
| PySCF | ||||||||||||||
| Qbox | ||||||||||||||
| Q-Chem | ||||||||||||||
| Quantum ESPRESSO6 | ||||||||||||||
| RESCU | ||||||||||||||
| RMG | Grid | |||||||||||||
| Scigress | ||||||||||||||
| SIESTA | NAO | 12 | 21 | |||||||||||
| Spartan | ||||||||||||||
| TURBOMOLE | ||||||||||||||
| VASP | ||||||||||||||
| WIEN2k | ||||||||||||||
| Yambo | ||||||||||||||
| Package | Basis | Periodic‡ | MD | Semi-emp. | HF | TDHF | Post-HF | MP | MRCI | CC | TDDFT | GWA |
| Package | License† | 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 | |
| Libwa | Libwfa[6] | Free | C++ | Interfaces with Q-Chem and MOLCAS | Natural orbitals, natural transition orbitals, exciton descriptor, density difference, and others |
† "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 program.