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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 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.

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