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 developed over many years.
The following table illustrates the capabilities of the most versatile software packages that show an entry in two or more columns of the table.
| Package |
License† |
Basis |
Periodic‡ |
Mol. mech. |
Semi-emp. |
HF |
Post-HF |
DFT |
| ABINIT |
GPL |
PW |
3d |
Y |
N |
N |
N |
Y |
| ACES II |
acad. |
GTO |
N |
N |
N |
Y |
Y |
Y |
| ACES II MAB |
acad. |
GTO |
N |
N |
N |
Y |
Y |
N |
| ADF |
comm. |
STO |
any |
Y |
Y4 |
Y |
N |
Y |
| Atomistix ToolKit |
comm. |
NAO |
3d |
Y |
N |
N |
N |
Y |
| BigDFT |
GPL |
Wavelet |
any |
Y |
N |
N |
N |
Y |
| CADPAC |
acad. |
GTO |
N |
N |
N |
Y |
Y |
Y |
| CASINO (QMC) |
acad. |
GTO/PW/spline/grid/STO |
any |
N |
N |
Y |
Y |
N |
| CASTEP |
acad. (UK)/comm. |
PW |
3d |
Y |
N |
Y5 |
N |
Y |
| CFOUR |
acad. |
GTO |
N |
N |
N |
Y |
Y |
N |
| COLUMBUS |
acad. |
GTO |
N |
N |
N |
Y |
Y |
N |
| CONQUEST |
acad. (UK) |
? |
? |
? |
? |
? |
? |
? |
| COSMOS |
comm. |
? |
? |
Y |
Y |
N |
N |
N |
| CP2K |
GPL |
Hybrid GTO/PW |
any |
Y |
Y |
Y |
N |
Y |
| CPMD |
acad. |
PW |
any |
Y |
N |
Y |
N |
Y |
| CRYSTAL |
acad. (UK)/comm. |
GTO |
any |
Y |
N |
Y |
N |
Y |
| DACAPO |
GPL ?1 |
PW |
3d |
Y |
N |
N |
N |
Y |
| DALTON |
acad. |
GTO |
N |
N |
N |
Y |
Y |
Y |
| DFTB+ |
acad./comm. |
NAO |
any |
Y |
Y |
N |
N |
N |
| DFT++ |
GPL |
PW/Wavelet |
3d |
Y |
N |
N |
N |
Y |
| DIRAC |
acad. |
GTO |
N |
N |
N |
Y |
Y |
Y |
| DMol3 |
comm. |
Numeric AOs |
3d |
N |
N |
N |
N |
Y |
| EXCITING |
GPL |
FP-LAPW |
? |
? |
Y |
? |
? |
Y |
| FLEUR |
acad. |
FP-(L)APW+lo |
3d |
N |
N |
Y |
Y |
Y |
| FHI-aims |
comm. |
Numeric AOs |
any |
Y |
N |
N |
N |
Y |
| FreeON |
GPL |
GTO |
any |
Y |
N |
Y |
Y |
Y |
| Firefly / PC GAMESS |
acad. |
GTO |
N |
Y3 |
Y |
Y |
Y |
Y |
| GAMESS (UK) |
acad. (UK)/comm. |
GTO |
N |
N |
Y |
Y |
Y |
Y |
| GAMESS (US) |
acad. |
GTO |
N |
Y2 |
Y |
Y |
Y |
Y |
| GAUSSIAN |
comm. |
GTO |
any |
Y |
Y |
Y |
Y |
Y |
| GPAW |
GPL |
grid/NAO |
any |
Y |
? |
Y5 |
N |
Y |
| hBar Lab7 |
comm. |
GTO |
N |
N |
N |
Y |
Y |
Y |
| HiLAPW |
? |
FLAPW |
3d |
N |
N |
N |
N |
Y |
| JAGUAR |
comm. |
GTO |
? |
Y |
N |
Y |
Y |
Y |
| Materials Studio |
comm. |
PW |
? |
Y |
Y |
N |
N |
Y |
| MedeA |
? |
? |
? |
? |
N |
N |
N |
Y |
| MOLCAS |
comm. |
GTO |
N |
Y |
Y |
Y |
Y |
Y |
| MOLPRO |
comm. |
GTO |
? |
N |
N |
Y |
Y |
Y |
| MOPAC |
acad. / comm. |
? |
? |
? |
Y |
N |
N |
N |
| MPQC |
LGPL |
GTO |
N |
N |
N |
Y |
Y |
Y |
| NWChem |
acad. |
? |
? |
Y |
N |
Y |
Y |
Y |
| OCTOPUS |
GPL |
grid |
any |
Y |
N |
N |
N |
Y |
| ONETEP |
acad. (UK)/comm. |
PW |
any |
Y |
N |
Y5 |
N |
Y |
| OpenAtom |
acad. |
DVR |
? |
Y |
N |
N |
N |
Y |
| OpenMX |
GPL |
NAO |
3d |
Y |
N |
N |
N |
Y |
| ORCA |
acad. |
GTO |
any |
Y |
Y |
Y |
Y |
Y |
| PLATO |
acad. |
NAO |
any |
Y |
N |
N |
N |
Y |
| PQS |
comm. |
? |
? |
Y |
Y |
Y |
Y |
Y |
| Priroda-06 |
acad. |
GTO |
N |
N |
N |
Y |
Y |
Y |
| PSI |
GPL |
GTO |
N |
N |
N |
Y |
Y |
N |
| PWscf6 |
GPL |
PW |
3d |
N |
N |
Y |
N |
Y |
| PyQuante |
BSD |
GTO |
N |
N |
Y |
Y |
Y |
Y |
| Q-Chem |
comm. |
GTO |
N |
Y |
Y |
Y |
Y |
Y |
| Quantum ESPRESSO |
GPL |
PW |
3d |
N |
N |
Y |
N |
Y |
| SPARTAN |
comm. |
GTO |
N |
Y |
Y |
Y |
Y |
Y |
| SIESTA |
acad. |
NAO |
? |
Y |
N |
N |
N |
Y |
| TURBOMOLE |
comm. |
GTO |
? |
Y |
N |
Y |
Y |
Y |
| VASP |
comm. |
PW |
any |
N |
N |
Y |
N |
Y |
| WIEN2k |
comm. |
FP-(L)APW+lo |
3d |
Y |
N |
N |
N |
Y |
† “acad.”: academic (no cost) license possible upon request, “comm.”: commercially distributed
‡ Support for periodic systems (3d-crystals, 2d-slabs, 1d-rods and isolated molecules): 3d-periodic codes always allow the simulation of systems with lower dimensionality within a supercell. Specified here is the capability for actual simulation within lower periodicity.
1 The CAMPOS project (which includes Dacapo) states that all code is GPL. The Dacapo distribution itself does not contain any license information.
2 Through interface to TINKER
3 Through Ascalaph
4 Through interface to MOPAC
5 Using exact exchange DFT
6 Distributed with Quantum ESPRESSO
7 Web service integrating MPQC.
Further programs
* AIMPRO
* Ascalaph Designer
* Atompaw/PWPAW
* deMon2K
* DFTB
* EXCITING
* Fireball (software)
* FHI-aims
* FSatom
* HiLAPW
* NRLMOL
* ORCA (software)
* ParaGauss
* PARATEC
* PARSEC
* Petot
* Socorro (software)
* S/PHI/nX
* SPR-KKR
* Materials and Processes Simulations
See also
* Density functional theory programs
* Molecular mechanics programs
* Molecular design software
* Molecule editor
* Molecular modeling on GPU
* Nanostructures modeling programs
* Semi-empirical programs
* Solid state system programs with periodic boundary conditions.
* Valence Bond programs
References
* Young, David (2001). Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. New York: John Wiley & Sons. pp. 322–359. ISBN 0-471-33368-9.
