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Template:wikipedia list 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.

PackageLicense BasisPeriodic Mol. mech.Semi-emp.HFPost-HFDFT
ABINITGPL PW3d YNNNY
ACES IIacad. GTON NNYYY
ACES II MABacad. GTON NNYYN
ADFcomm. STOany YY4YNY
Atomistix ToolKitcomm. NAO3d YNNNY
BigDFTGPL Waveletany YNNNY
CADPACacad. GTON NNYYY
CASINO (QMC) acad. GTO/PW/spline/grid/STOanyNNYYN
CASTEPacad. (UK)/comm. PW3d YNY5NY
CFOURacad. GTON NNYYN
COLUMBUSacad. GTON NNYYN
CONQUESTacad. (UK) ?? ?????
COSMOScomm. ?? YYNNN
CP2KGPL Hybrid GTO/PWany YYYNY
CPMDacad. PWany YNYNY
CRYSTALacad. (UK)/comm. GTOany YNYNY
DACAPOGPL ?1 PW3d YNNNY
DALTONacad. GTON NNYYY
DFTB+acad./comm. NAOany YYNNN
DFT++GPL PW/Wavelet3d YNNNY
DIRACacad. GTON NNYYY
DMol3comm. Numeric AOs3d NNNNY
FLEURacad. FP-(L)APW+lo3d NNYYY
FreeONGPL GTOany YNYYY
Firefly / PC GAMESSacad. GTON Y3YYYY
GAMESS (UK)acad. (UK)/comm. GTON NYYYY
GAMESS (US)acad. GTON Y2YYYY
GAUSSIANcomm. GTOany YYYYY
GPAWGPL grid/NAOany Y?Y5NY
hBar Lab7comm. GTON NNYYY
HiLAPW? FLAPW3d NNNNY
JAGUARcomm. GTO? YNYYY
Materials Studiocomm. PW? YYNNY
MedeA? ?? ?NNNY
MOLCAScomm. GTON YYYYY
MOLPROcomm. GTO? NNYYY
MOPACacad. / comm. ?? ?YNNN
MPQCLGPL GTON NNYYY
NWChemacad. ?? YNYYY
OCTOPUSGPL gridany YNNNY
ONETEPacad. (UK)/comm. PWany YNY5NY
OpenAtomacad. DVRYNNNY
OpenMXGPL NAO3d YNNNY
ORCAacad. GTOany YYYYY
PLATOacad. NAOany YNNNY
PQScomm. ?? YYYYY
Priroda-06acad. GTON NNYYY
PSIGPL GTON NNYYN
PWscf6GPL PW3d NNYNY
PyQuanteBSD GTON NYYYY
Q-Chemcomm. GTON YYYYY
Quantum ESPRESSOGPL PW3d NNYNY
SPARTAN 06comm. GTO? YYYYY
SIESTAacad. NAO? YNNNY
TURBOMOLEcomm. GTO? YNYYY
VASPcomm. PWany NNYNY
WIEN2kcomm. FP-(L)APW+lo3d YNNNY

“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 Edit

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See also Edit

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