Program komputer kimia kuantum digunakan dalam kimia komputasi untuk menerapkan metode kimia kuantum. Sebagian besar termasuk metode Hartree-Fock (HF) dan beberapa post-Hartree-Fock. Mereka juga dapat mencakup teori fungsi kerapatan (DFT), mekanika molekuler atau metode kimia kuantum semi-empiris. Program-program tersebut meliputi perangkat lunak open source dan komersial. Kebanyakan berukuran besar, mungkin mengandung beberapa program terpisah, dan telah dikembangkan selama bertahun-tahun.
Tabel berikut mengilustrasikan kemampuan paket perangkat lunak yang paling serbaguna yang memperlihatkan entri dalam dua atau lebih kolom tabel.
Package | License† | Language | Basis | Periodic‡ | Mol. mech. | Semi emp. |
HF | Post-HF | DFT | GPU |
---|---|---|---|---|---|---|---|---|---|---|
ABINIT | Free, GPL | Fortran | PW | 3d | Yes | No | No | No | Yes | Yes |
ACES | Free, GPL | Fortran, C++ | GTO | No | No | No | Yes | Yes | Yes | Yes |
ACE-Molecule | Free, GPL | C++ | Grid, Lagrange function(Sinc) | No | No | Yes | No | Yes | Yes | Yes, CUDA |
AMPAC | Academic | Unknown | Unknown | Unknown | No | Yes | No | No | No | No |
ADF | Commercial | Fortran | STO | Any | Yes | Yes4 | Yes | No | Yes | Yes |
Atomistix ToolKit (ATK) | Commercial | C++, Python | NAO, EHT, PW | Any9 | Yes | Yes | No | No | Yes | No |
BigDFT | Free, GPL | Fortran | Wavelet | Any | Yes | No | Yes | No | Yes | Yes |
BrianQC | Commercial | C++, CUDA | GTO | No | No | No | Yes | No | Yes | Yes |
CADPAC | Academic | Fortran | GTO | No | No | No | Yes | Yes | Yes | No |
CASINO (QMC) | Academic | Fortran 95 | GTO, PW, Spline, Grid, STO | Any | No | No | Yes | Yes | No | No |
CASTEP | Academic, commercial | Fortran 95, | PW | 3d | Yes | No | Yes5 | No | Yes | No |
CFOUR | Academic | Fortran | GTO | No | No | No | Yes | Yes | No | No |
COLUMBUS | Academic | Fortran | GTO | No | No | No | Yes | Yes | No | No |
CONQUEST | Academic | Fortran 90 | NAO, Spline | 3d | Yes | No | Yes5 | No | Yes | No |
CP2K | Free, GPL | Fortran 95 | Hybrid GTO, PW | Any | Yes | Yes | Yes | Yes | Yes | Yes, CUDA and OpenCL |
CPMD | Academic | Fortran | PW | 3d | Yes | No | Yes | No | Yes | No |
CRYSTAL | Academic (UK), commercial (IT) | Fortran | GTO | Any | Yes | No | Yes | Yes10 | Yes | No |
DACAPO | Free, GPL?1 | Fortran | PW | 3d | Yes | No | No | No | Yes | No |
Dalton | Free, LGPL | Fortran | GTO | No | No | No | Yes | Yes | Yes | No |
deMon2k | Academic, commercial | Fortran | GTO | No | Yes | No | No | No | Yes | No |
DFTB+ | Free, LGPL | Fortran, C, Python |
NAO, STO | Any | Yes | Yes | No | No | No | Yes, MAGMA |
DFT++ (succeeded by JDFTx) | Free, GPL | C++ | PW, Wavelet | 3d | Yes | No | No | No | Yes | No |
DIRAC | Academic | Fortran 77, | GTO | No | No | No | Yes | Yes | Yes | No |
DMol3 | Commercial | Fortran 90 | NAO | Any | No | No | No | No | Yes | No |
ELK | Free, GPL | Fortran 95 | FP-LAPW | 3d | No | No | Yes | No | Yes | No |
Empire | Academic, commercial | Fortran | Minimal STO | Any | No | Yes | No | No | No | No |
EPW6 | Free, GPL | Fortran | PW | 2d, 3d | No | No | No | No | Yes | No |
ErgoSCF | Free, GPL | C++ | GTO | No | No | No | Yes | No | Yes | No |
ERKALE | Free, GPL | C++ | GTO | No | No | No | Yes | No | Yes | No |
Exabyte.io | Cloud, Free Tier | Python | PW | 3d | Yes | Unknown | Unknown | Unknown | Yes | Yes |
EXCITING | Free, GPL | Fortran 95 | FP-LAPW | 3d | No | No | Yes | No | Yes | No |
FLEUR | Free, MIT | Fortran 95 | FP-(L)APW+lo | 1d, 2d, 3d | No | No | Yes | Yes | Yes | Yes |
FHI-aims | Academic, commercial | Fortran | NAO | Any | Yes | No | Yes | Yes | Yes | Yes |
FPLO13 | Commercial | Fortran 95, C++, | LO+minimum-basis, NAO | Any | No | No | No | No | Yes | No |
FreeON | Free, GPL | Fortran 95 | GTO | Any | Yes | No | Yes | Yes | Yes | No |
Firefly, PC GAMESS |
Academic | Fortran, C, Assembly |
GTO | No | Yes3 | Yes | Yes | Yes | Yes | Yes |
GAMESS (UK) | Academic (UK), commercial | Fortran | GTO | No | No | Yes | Yes | Yes | Yes | Yes |
GAMESS (US) | Academic | Fortran | GTO | No | Yes2 | Yes | Yes | Yes | Yes | Yes |
Gaussian | Commercial | Fortran | GTO | Any | Yes | Yes | Yes | Yes | Yes | Yes |
GPAW | Free, GPL | Python, C | Grid, NAO, PW | Any | Yes | No | Yes5 | No | Yes | Yes |
HiLAPW | Unknown | Unknown | FLAPW | 3d | No | No | No | No | Yes | No |
HelFEM | Free, GPL | C++ | Finite elements | No | No | No | Yes | No | Yes | No |
HORTON | Free, GPL | Python, C++ | GTO | No | No | No | Yes | Yes | Yes | No |
HyperChem | Commercial | C++ | STO, GTO | Yes | Yes | Yes | Yes | Yes | Yes | No |
Jaguar | Commercial | Fortran, C | GTO | No | Yes | No11 | Yes | Yes | Yes | No |
JDFTx | Free, GPL | C++ | PW | 3d | No | No | Yes | No | Yes | Yes, CUDA |
LOWDIN | Academic | Fortran 95, 03 |
GTO | No | Yes | No | Yes | Yes | Yes | No |
MADNESS | Free, GPL | C++ | Wavelet | No | No | No | Yes | Yes | Yes | No |
Maple Quantum Chemistry | Commercial | Maple, C, Fortran, Python |
GTO | No | No | No | Yes | Yes | Yes | No |
MISSTEP | Free, GPL | C++ | PW | No | No | No | No | No | Yes | No |
MOLCAS | Academic, commercial[1]14 | Fortran, C, C++, Python, Perl |
GTO | No | Yes | Yes | Yes | Yes | Yes | Yes |
OpenMOLCAS | Free,14 LGPL | Fortran, C, C++, Python, Perl |
GTO | No | Yes | Yes | Yes | Yes | Yes | Yes |
MolDS | Free, GPL | C++ | STO, GTO | No | No | Yes | No | No | No | No |
MOLGW | Free, GPL | Fortran | GTO | No | No | No | Yes | Yes | Yes | No |
MOLPRO | Commercial | Fortran | GTO | No | No | No | Yes | Yes | Yes | Yes |
MONSTERGAUSS | Free | Fortran | GTO | No | No | No | Yes | Yes | No | No |
MOPAC | Academic, commercial | Fortran | Minimal GTO | Any | No | Yes | No | No | No | Yes |
MPQC | Free, LGPL | C++ | GTO | No | No | No | Yes | Yes | Yes | No |
MRCC | Academic | Fortran | GTO | No | Yes | No | Yes | Yes | Yes | No |
NRLMOL | Unknown | Fortran | GTO | No | No | No | No | No | Yes | No |
NTChem | Unknown | Unknown | GTO | No | No | No | Yes | Yes | Yes | No |
NWChem | Free, ECL v2 | Fortran 77, C | GTO, PW | Yes (PW), No (GTO) | Yes | No | Yes | Yes | Yes | Yes, CUDA |
Octopus | Free, GPL | Fortran 95, C | Grid | Any | Yes | No | Yes | No | Yes | Yes, CUDA and OpenCL |
ONETEP | Academic (UK), commercial | Fortran | PW | 3d | Yes | No | Yes5 | No | Yes | Yes, CUDA |
OpenAtom | Academic | Charm++ (C++) | PW | 3d | Yes | No | No | No | Yes | Yes |
OpenMX | Free, GPL | C | NAO | 3d | Yes | No | No | No | Yes | No |
ORCA | Academic, commercial | C++ | GTO | No | Yes | Yes | Yes | Yes | Yes | No |
phase0 | Free, GPL | PW[2] | Unknown | Yes | Yes | |||||
PLATO | Academic | Unknown | NAO | Any | Yes | No | No | No | Yes | No |
PQS | Commercial | Unknown | Unknown | Unknown | Yes | Yes | Yes | Yes | Yes | No |
Priroda | Academic | C | GTO | No | No | Yes | Yes | Yes | Yes | No |
PSI | Free, GPL | C, C++, Python | GTO | No | No | No | Yes | Yes | Yes | No |
PUPIL | Free, GPL | Fortran, C | GTO, PW | Any | Yes | Yes | Yes | Yes | Yes | Yes |
PWmat | Commercial | Fortran | PW | 3d | Yes | No | Yes | Yes | Yes | Yes |
PWscf6 | Free, GPL | Fortran | PW | 3d | No | No | Yes | No | Yes | No |
PyQuante | Free, BSD | Python | GTO | No | No | Yes | Yes | Yes | Yes | No |
PySCF | Free, BSD | Python | GTO | Yes | No | No | Yes | Yes | Yes | No |
Qbox | Free, GPL | C++ | PW | 3d | Yes | No | Yes | No | Yes | No |
Q-Chem | Commercial | Fortran, C++ | GTO | No | Yes | Yes | Yes | Yes | Yes | Yes |
QMCPACK (QMC) |
Free, U. Illinois Open Source | C++ | GTO, PW, Spline, Grid, STO | Any | No | No | Yes | Yes | No | Yes, CUDA |
Quantemol-N | Academic, commercial | Fortran | GTO | No | Yes | Yes | Yes | Yes | No | No |
QSite | Unknown | Unknown | GTO | No | Yes | No11 | Yes | Yes | Yes | No |
Quantum ESPRESSO | Free, GPL | Fortran | PW | 3d | Yes | No | Yes | No | Yes | Yes, CUDA |
RMG | Free, GPL | C, C++ | Grid | Any | Yes | No | No | No | Yes | Yes, CUDA |
RSPt | Academic | Fortran, C | FP-LMTO | 3d | No | No | No | No | Yes | Yes |
SAMSON | Free | C++, Python | Multiple | No | Yes | Yes | No | No | Yes | No |
Scigress | Commercial | C++, C, Java, Fortran |
GTO | Yes | Yes | Yes | No | No | Yes | No |
Spartan | Commercial | Fortran, C, C++ | GTO | No | Yes | Yes | Yes | Yes | Yes | No |
Siam Quantum | Free, GPL | C | GTO | No | Yes | No | Yes | Yes | Yes | No |
SIESTA | Free, GPL | Fortran | NAO | 3d12 | Yes | No | No | No | Yes | No |
TB-LMTO | Academic | Fortran | LMTO | 3d | No | No | No | No | Yes | No |
TeraChem 8 | Commercial | C, CUDA | GTO | No | Yes | No | Yes | Yes | Yes | Yes |
TURBOMOLE | Commercial | Fortran | GTO | Yes | Yes | No | Yes | Yes | Yes | No |
VASP | Academic (AT), commercial | Fortran | PW | 3d | Yes | No | Yes | Yes | Yes | Yes |
WIEN2k | Commercial | Fortran, C | FP-(L)APW+lo | 3d | Yes | No | Yes | No | Yes | No |
xtb | Academic | Fortran | Minimal GTO | 3d | No | Yes | No | No | No | No |
Yambo Code | Free, GPL | Fortran | PW | 3d | No | No | Yes | Yes | No | No |
† “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.
1 The CAMPOS project(which includes Dacapo) states that all code is GPL. The Dacapo distribution contains no license information.
2 QuanPol is a full spectrum and seamless (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESS-US.[3]
3 Through Ascalaph
4 Through interface to MOPAC
5 Using exact exchange DFT
6 Distributed with Quantum ESPRESSO
7 Web service integrating MPQC.
8 TeraChem is the first fully GPU-accelerated quantum chemistry software.
9 Atomistix ToolKit also contains finite-bias NEGF electron transport calculations with open boundary conditions.
10 Through CRYSCOR program.
11 However, available in the Schrödinger Suite.
12 SIESTA also contains finite-bias NEGF electron transport calculations with open boundary conditions using TranSIESTA.
13 FPLO has fully relativistic calculation.
14 In September 2017, large part of MOLCAS was released under LGPL.