Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some postHartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semiempirical 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 table illustrates the capabilities of the most versatile software packages that show an entry in two or more columns of the table.
Package

License^{†}

Language

Basis

Periodic^{‡}

Mol. mech.

Semiemp.

HF

PostHF

DFT

GPU

ABINIT

GPL

Fortran

PW

3d

Yes

No

No

No

Yes

Yes

ACES II

GPL

Fortran

GTO

No

No

No

Yes

Yes

Yes

ACES III

GPL

Fortran/C++

GTO

No

No

No

Yes

Yes

No

Yes

ADF

Commercial

Fortran

STO

Any

Yes

Yes^{4}

Yes

No

Yes

Atomistix ToolKit (ATK)

Commercial

C++/Python

NAO/EHT

3d^{9}

Yes

Yes

No

No

Yes

BigDFT

GPL

Fortran

Wavelet

Any

Yes

No

Yes

No

Yes

Yes

CADPAC

Academic

Fortran

GTO

No

No

No

Yes

Yes

Yes

CASINO (QMC)

Academic

Fortran 95

GTO / PW / Spline / Grid / STO

Any

No

No

Yes

Yes

No

CASTEP

Academic (UK) / Commercial

Fortran

PW

3d

Yes

No

Yes^{5}

No

Yes

CFOUR

Academic

Fortran

GTO

No

No

No

Yes

Yes

No

COLUMBUS

Academic

Fortran

GTO

No

No

No

Yes

Yes

No

CONQUEST

Academic

Fortran 90

NAO/Spline

3d

Yes

No

Yes^{5}

No

Yes

CP2K

GPL

Fortran 95

Hybrid GTO / PW

3d

Yes

Yes

Yes

Yes

Yes

Yes

CPMD

Academic

Fortran

PW

3d

Yes

No

Yes

No

Yes

CRYSTAL

Academic (UK) / Commercial

Fortran

GTO

Any

Yes

No

Yes

Yes^{10}

Yes

DACAPO

GPL ?^{1}

Fortran

PW

3d

Yes

No

No

No

Yes

DALTON

Academic

Fortran

GTO

No

No

No

Yes

Yes

Yes

DFTB+

Academic / Commercial

Fortran 95

NAO

Any

Yes

Yes

No

No

No

DFT++

GPL

C++

PW / Wavelet

3d

Yes

No

No

No

Yes

DIRAC

Academic

Fortran 77, Fortran 90, C

GTO

No

No

No

Yes

Yes

Yes

DMol3

Commercial

Fortran 90

NAO

Any

No

No

No

No

Yes

ELK

GPL

Fortran 95

FPLAPW

3d

No

No

Yes

No

Yes

Empire

Academic / Commercial

Fortran

Minimal STO

Any

No

Yes

No

No

No

ErgoSCF

GPL

C++

GTO

No

No

No

Yes

No

Yes

ERKALE

GPL

C++

GTO

No

No

No

Yes

No

Yes

EXCITING

GPL

Fortran 95

FPLAPW

3d

No

No

Yes

No

Yes

FLEUR

Academic

Fortran 95

FP(L)APW+lo

3d, 2d, 1d

No

No

Yes

Yes

Yes

FHIaims

Commercial

Fortran

NAO

Any

Yes

No

Yes

Yes

Yes

FreeON

GPL

Fortran 95

GTO

Any

Yes

No

Yes

Yes

Yes

Firefly / PC GAMESS

Academic

Fortran, C, Assembly

GTO

No

Yes^{3}

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

Yes^{2}

Yes

Yes

Yes

Yes

Yes

Gaussian

Commercial

Fortran

GTO

Any

Yes

Yes

Yes

Yes

Yes

GPAW

GPL

Python / C

Grid / NAO / PW

3d

Yes

No

Yes^{5}

No

Yes

Yes

HiLAPW

Unknown

Unknown

FLAPW

3d

No

No

No

No

Yes

Jaguar

Commercial

Fortran / C

GTO

No

Yes

No^{11}

Yes

Yes

Yes

JDFTx

GPL

C++ / CUDA

PW

3d

No

No

Yes

No

Yes

LOWDIN

Academic

Fortran 95/03

GTO

No

Yes

No

Yes

Yes

Yes

MADNESS

GPL

C++

Wavelet

No

No

No

Yes

No

Yes

MISSTEP

GPL

C++

PW

No

No

No

No

No

Yes

MOLCAS

Commercial

Fortran

GTO

No

Yes

Yes

Yes

Yes

Yes

Yes

MolDS

GPL

C++

STO/GTO

No

No

Yes

No

No

No

MOLPRO

Commercial

Fortran

GTO

No

No

No

Yes

Yes

Yes

Yes

MOPAC

Academic / Commercial

Fortran

Minimal GTO

Any

No

Yes

No

No

No

Yes

MPQC

LGPL

C++

GTO

No

No

No

Yes

Yes

Yes

NRLMOL

Unknown

Fortran

GTO

No

No

No

No

No

Yes

NTChem

Unknown

Unknown

GTO

No

No

No

Yes

Yes

Yes

NWChem

ECL v2

Fortran 77 / C

GTO, PW

Yes(PW) No(GTO)

Yes

No

Yes

Yes

Yes

Yes

Octopus

GPL

Fortran 95, C, OpenCL

Grid

Any

Yes

No

Yes

No

Yes

Yes

ONETEP

Academic (UK) / Commercial

Fortran

PW

3d

Yes

No

Yes^{5}

No

Yes

Yes

OpenAtom

Academic

Charm++ (C++)

PW


Yes

No

No

No

Yes

OpenMX

GPL

C

NAO

3d

Yes

No

No

No

Yes

ORCA

Academic

C++

GTO

No

Yes

Yes

Yes

Yes

Yes

PLATO

Academic

Unknown

NAO

Any

Yes

No

No

No

Yes

PQS

Commercial

Unknown

Unknown

Unknown

Yes

Yes

Yes

Yes

Yes

Priroda06

Academic

C

GTO

No

No

No

Yes

Yes

Yes

PSI

GPL

C / C++

GTO

No

No

No

Yes

Yes

Yes

PUPIL

GPL

Fortran / C

GTO, PW

Any

Yes

Yes

Yes

Yes

Yes

Yes

PWscf^{6}

GPL

Fortran

PW

3d

No

No

Yes

No

Yes

PyQuante

BSD

Python

GTO

No

No

Yes

Yes

Yes

Yes

QChem

Commercial

Fortran / C++

GTO

No

Yes

Yes

Yes

Yes

Yes

Yes

QuantemolN

Academic / Commercial

Fortran

GTO

No

Yes

Yes

Yes

Yes

No

QSite

Unknown

Unknown

GTO

No

Yes

No^{11}

Yes

Yes

Yes

Quantum ESPRESSO

GPL

Fortran

PW

3d

Yes

No

Yes

No

Yes

RMG

GPL

C/C++

Real space grids

3d

Yes

No

No

No

Yes

Yes

RSPt

Academic

Fortran / C

FPLMTO

3d

No

No

No

No

Yes

SCIGRESS

Commercial

C++, C, Java, Fortran

GTO

Yes

Yes

Yes

No

No

Yes

Spartan

Commercial

Fortran / C / C++

GTO

No

Yes

Yes

Yes

Yes

Yes

Siam Quantum

GPL

C

GTO

No

No

No

Yes

Yes

No

SIESTA

Academic

Fortran

NAO

3d

Yes

No

No

No

Yes

TBLMTO

Academic

Fortran

LMTO

3d

No

No

No

No

Yes

TERACHEM ^{8}

Commercial

C/CUDA

GTO

No

Yes

No

Yes

No

Yes

Yes

TURBOMOLE

Commercial

Fortran

GTO

No

Yes

No

Yes

Yes

Yes

VASP

Academic(AT)/ Commercial

Fortran

PW

3d

Yes

No

Yes

Yes

Yes

WIEN2k

Commercial

Fortran / C

FP(L)APW+lo

3d

Yes

No

Yes

No

Yes

Yambo Code

GPL

Fortran

PW

3d

No

No

Yes

Yes

No

^{†} "Academic": academic (no cost) license possible upon request; "Commercial": commercially distributed.
^{‡} Support for periodic systems (3dcrystals, 2dslabs, 1drods and isolated molecules): 3dperiodic 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} QuanPol is a full spectrum and seamless (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESSUS.^{[1]}
^{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 GPUaccelerated quantum chemistry software.
^{9} Atomistix ToolKit also contains finitebias NEGF electron transport calculations with open boundary conditions.
^{10} Through CRYSCOR program.
^{11} However, available in the Schrödinger Suite.
Further programs


Fireball

FSatom

MAPS

NewtonX

NRLMOL

ParaGauss

Pyscf


See also
References

^ Change History of GAMESS

Young, David (2001). Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. New York: John Wiley & Sons. pp. 322–359. ISBN .

"NVIDIA GPU Applications". NVIDIA. Retrieved 9 July 2014.
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