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 been developed over many years.

The following table illustrates some of their main capabilities.

 Mol. Semi- Post-
Package License† Language Basis Periodic‡ HF MRCI CC DFT GPU
mech. emp. HF
ABINIT Free, GPL Fortran PW 3d Yes No No No No No Yes Yes
Fortran, up to
ACES Free, GPL GTO No No No Yes Yes No Yes Yes
C++ Q
ACE-Molecule (htt
Grid,
ps://gitlab.com/ace Yes,
Free, GPL C++ Lagrange Any15 No Yes Yes Yes No No Yes
team.kaist/ACE-M CUDA
function(Sinc)
olecule)
AMPAC Academic Unknown Unknown Unknown No Yes No No No No No No
ADF Commercial Fortran STO Any Yes Yes4 Yes Yes No No Yes Yes
Atomistix ToolKit C++, NAO, EHT,
Commercial Any9 Yes Yes No No No No Yes No
(ATK) Python PW
BigDFT Free, GPL Fortran Wavelet Any Yes No Yes No No No Yes Yes
BrianQC (http://bri C++,
Commercial GTO No Yes No Yes No No No Yes Yes
anqc.com/) CUDA
up to
CADPAC Academic Fortran GTO No No No Yes Yes No Yes No
D
GTO, PW,
Fortran
CASINO (QMC) Academic Spline, Grid, Any No No No Yes No No No No
2003
STO
Fortran
Academic, 95,
CASTEP PW 3d Yes No Yes5 No No No Yes No
commercial Fortran
2003
Fortran, up to
CFOUR Academic GTO No No No Yes Yes No No No
C++ Q
COLUMBUS Academic Fortran GTO No No No Yes Yes Yes No No No
CONQUEST Academic Fortran 90 NAO, Spline 3d Yes No Yes5 No No No Yes No
Yes,
Hybrid GTO, CUDA
CP2K Free, GPL Fortran 95 Any Yes Yes Yes Yes No No Yes
PW and
OpenCL
CPMD Academic Fortran PW 3d Yes No Yes No No No Yes No
Academic
(UK),
CRYSTAL Fortran GTO Any Yes No Yes Yes10 No No Yes No
commercial
(IT)
DACAPO Free, GPL?1 Fortran PW 3d Yes No No No No No Yes No
up to
Dalton Free, LGPL Fortran GTO No No No Yes Yes Yes Yes No
(T)
deMon2k (http://w
ww.demon-softwar Academic,
Fortran GTO No Yes No No No No No Yes No
e.com/public_htm commercial
l/)
DFTB+ (http://ww Fortran, Yes,
Free, LGPL NAO, STO Any Yes Yes No No No No No
w.dftbplus.org/) C, Python MAGMA
DFTK (http://dftk.or
Free, MIT Julia PW Any No No No No No No Yes No
g/)
DFT++
(succeeded by
JDFTx) (http://dft.p Free, GPL C++ PW, Wavelet 3d Yes No No No No No Yes No
hysics.cornell.ed
u/)
Fortran
77, up to
DIRAC Academic GTO No No No Yes Yes Yes Yes No
Fortran (T)
90, C
DMol3 Commercial Fortran 90 NAO Any No No No No No No Yes No
ELK (http://elk.sour
Free, GPL Fortran 95 FP-LAPW 3d No No Yes No No No Yes No
ceforge.net/)
Empire (http://ww
w.ceposinsilico.de/ Academic,
Fortran Minimal STO Any No Yes No No No No No No
products/empire.ht commercial
m)
EPW (http://epw.or
Free, GPL Fortran PW 2d, 3d No No No No No No Yes No
g.uk/Main/About)6
ErgoSCF (http://w Free, GPL C++ GTO No No No Yes No No No Yes No
ww.ergoscf.org/)
ERKALE (https://gi
thub.com/susilehto Free, GPL C++ GTO No No No Yes No No No Yes No
la/erkale)
Exabyte.io (https:// Cloud, Free
Python PW 3d Yes No No No No No Yes Yes
exabyte.io) Tier
EXCITING (http://e
Free, GPL Fortran 95 FP-LAPW 3d No No Yes No No No Yes No
xciting-code.org/)
FLEUR (http://ww FP- 1d, 2d,
Free, MIT Fortran 95 No No Yes Yes No No Yes Yes
w.flapw.de/) (L)APW+lo 3d
Academic,
FHI-aims Fortran NAO Any Yes No Yes Yes No No Yes Yes
commercial

FPLO (http://www.f Fortran

LO+minimum-
Commercial 95, C++, Any No No No No No No Yes No
plo.de/)13 basis, NAO
Perl
FreeON (formerly
Free, GPL Fortran 95 GTO Any Yes No Yes Yes No No Yes No
MondoSCF)
Fortran,
Firefly (formerly
Academic C, GTO No Yes Yes Yes Yes Yes16 No Yes Yes
PC GAMESS)
Assembly
Academic
up to
GAMESS (UK) (UK), Fortran GTO No No Yes Yes Yes Yes Yes Yes
(T)
commercial
up to
GAMESS (US) Academic Fortran GTO No Yes2 Yes Yes Yes Yes16 Yes Yes
(T)
up to
Gaussian Commercial Fortran GTO Any Yes Yes Yes Yes No Yes Yes
(T)
GPAW (https://wiki. Grid, NAO,
Free, GPL Python, C Any Yes No Yes5 No No No Yes Yes
fysik.dtu.dk/gpaw/) PW
HiLAPW (https://w
eb.archive.org/we
b/2010012706382
9/http://home.hiros Unknown Unknown FLAPW 3d No No No No No No Yes No
hima-u.ac.jp/fpc/m
anuals/HiLAPW/Hi
LAPW.html)
HelFEM (https://git
Finite
hub.com/susilehtol Free, GPL C++ No No No Yes No No No Yes No
elements
a/HelFEM)
Python,
HORTON Free, GPL GTO No No No Yes Yes No No Yes No
C++
HyperChem (http://
Commercial C++ STO, GTO Yes Yes Yes Yes Yes No No Yes No
www.hyper.com/)
Jaguar Commercial Fortran, C GTO No Yes No11 Yes Yes No No Yes No
JDFTx (http://jdftx. Yes,
Free, GPL C++ PW 3d No No Yes No No No Yes
sourceforge.net/) CUDA
LOWDIN (http://do
Fortran
i.wiley.com/10.100 Academic GTO No Yes No Yes Yes No No Yes No
95, 03
2/qua.24500)
MADNESS Free, GPL C++ Wavelet No No No Yes Yes No No Yes No
Maple Quantum
Chemistry
Package (https://w Maple, C,
up to
ww.maplesoft.com/ Commercial Fortran, GTO No No No Yes Yes No Yes No
(T)
products/toolboxe Python
s/quantumchemistr
y/)
MISSTEP Free, GPL C++ PW No No No No No No No Yes No

Academic, Fortran,
C, C++, up to
MOLCAS commercial[1] GTO No Yes Yes Yes Yes Yes Yes Yes
14 Python, (T)
Perl
Fortran,
Free,14 C, C++, up to
OpenMOLCAS GTO No Yes Yes Yes Yes Yes Yes Yes
LGPL Python, (T)
Perl
MolDS (http://en.s
ourceforge.jp/proje Free, GPL C++ STO, GTO No No Yes No No No No No No
cts/molds/)
MOLGW (http://ww Free, GPL Fortran GTO No No No Yes Yes No No Yes Nom
w.molgw.org)
up to
MOLPRO Commercial Fortran GTO No No No Yes Yes Yes17 Yes Yes
(T)
MONSTERGAUSS
(http://www.noc.uto
Free Fortran GTO No No No Yes Yes No No No No
ronto.ca/~mikep/M
G/)
Academic,
MOPAC Fortran Minimal GTO Any No Yes No No No No No Yes
commercial
up to
MPQC Free, LGPL C++ GTO No No No Yes Yes No Yes No
Q
MRCC (http://www. any
Academic Fortran GTO No Yes No Yes Yes Yes Yes No
mrcc.hu/) order
NRLMOL (http://qu Unknown Fortran GTO No No No No No No No Yes No
antum.utep.edu/)
NTChem (http://lab
s.aics.riken.jp/naka Unknown Unknown GTO No No No Yes Yes No Yes Yes No
jimat_top/ntchem_
e.html)
Yes
Fortran up to Yes,
NWChem Free, ECL v2 GTO, PW (PW), No Yes No Yes Yes No Yes
77, C Q CUDA
(GTO)
Yes,
Fortran CUDA
Octopus Free, GPL Grid Any Yes No Yes No No No Yes
95, C and
OpenCL
Academic
Yes,
ONETEP (UK), Fortran PW 3d Yes No Yes5 No No No Yes
CUDA
commercial
Charm++
OpenAtom Academic PW 3d Yes No No No No No Yes Yes
(C++)
OpenMX (http://ww
w.openmx-square. Free, GPL C NAO Any Yes No No No No No Yes No
org/)
Academic, up to
ORCA C++ GTO No Yes Yes Yes Yes Yes19 Yes No
commercial (T)
phase0 (https://azu
ma.nims.go.jp/cms Free, GPL PW[2] Unknown Yes No No No Yes No
1)
PLATO Academic Unknown NAO Any Yes No No No No No Yes No
up to
PQS Commercial Unknown Unknown Unknown Yes Yes Yes Yes No Yes No
(T)
Priroda (https://we
b.archive.org/web/
20080603181950/
http://www.physto.
up to
se/~laikov/p/) (see Academic C GTO No No Yes Yes Yes No Yes No
D
also [1] (https://lin
k.springer.com/arti
cle/10.1007/s1117
2-005-0329-x))
C, C++, up to
PSI Free, GPL GTO No No No Yes Yes Yes Yes No
Python (T)
PUPIL (http://pupil.
Free, GPL Fortran, C GTO, PW Any Yes Yes Yes Yes No No Yes Yes
sourceforge.net/)
PWmat (http://pwm
Commercial Fortran PW 3d Yes No Yes Yes No No Yes Yes
atus.com/)
PyQuante Free, BSD Python GTO No No Yes Yes Yes No No Yes No
up to
PySCF Free, BSD Python GTO Yes No No Yes Yes No Yes No
(T)
Qbox (http://qboxc
Free, GPL C++ PW 3d Yes No Yes No No No Yes No
ode.org)
Academic, Fortran, up to
Q-Chem GTO No Yes Yes Yes Yes No Yes Yes
commercial C, C++ (T)
QMCPACK (http:// Free, U. C++ GTO, PW, Any No No Yes Yes Yes18 No No Yes,
www.qmcpack.org) Illinois Open Spline, Grid, CUDA
(QMC) Source (htt STO
p://opensour
ce.org/licens
 es/UoI-NCS
A.php)
Academic,
Quantemol-N Fortran GTO No Yes Yes Yes Yes No No No No
commercial
QSite (http://www.s
chrodinger.com/Q Unknown Unknown GTO No Yes No11 Yes Yes No No Yes No
Site)
Quantum Yes,
Free, GPL Fortran PW 3d Yes No Yes No No No Yes
ESPRESSO6 CUDA
Yes,
RMG Free, GPL C, C++ Grid Any Yes No No No No No Yes
CUDA
RSPt (http://fplmto-
Academic Fortran, C FP-LMTO 3d No No No No No No Yes Yes
rspt.org/)
C++,
SAMSON Free Multiple No Yes Yes No No No No Yes No
Python
C++, C,
Scigress Commercial Java, GTO Yes Yes Yes No No No No Yes No
Fortran
Siam Quantum (htt
ps://sites.google.c
Free, GPL C GTO No Yes No Yes Yes No No Yes No
om/site/siamquant
um/)
SIESTA Free, GPL Fortran NAO 3d12 Yes No No No No No Yes No
Fortran, up to
Spartan Commercial GTO No Yes Yes Yes Yes No Yes No
C, C++ (T)
SPHInX (https://sxr Free, Apache
C++ PW 3d No No No No No No Yes No
epo.mpie.de/) License
TB-LMTO (http://w
ww.fkf.mpg.de/and Academic Fortran LMTO 3d No No No No No No Yes No
ersen/)
TeraChem 8 Commercial C, CUDA GTO No Yes No Yes Yes No No Yes Yes
up to
TURBOMOLE Commercial Fortran GTO Yes Yes Yes Yes Yes No Yes No
(T)
Academic
VASP (AT), Fortran PW 3d Yes No Yes Yes No No Yes Yes
commercial
FP-
WIEN2k Commercial Fortran, C 3d Yes No Yes No No No Yes No
(L)APW+lo
xtb (https://xtb-doc
s.readthedocs.io/e
Academic Fortran Minimal GTO 3d No Yes No No No No No No
n/latest/contents.ht
ml)
Yambo Code Free, GPL Fortran PW 3d No No Yes Yes No No No No
Mol. Semi- Post-
Package License† Language Basis Periodic‡ HF MRCI CC DFT GPU
mech. emp. HF

Post processing packages in quantum chemistry and solid-state physics

Package License† Language Input what it calculate
interfaces with many solid-state Maximally localised Wannier functions,
Free,
wannier90 (http://www.wannier.org/) Fortran DFT packages (http://www.wannie density of states, Berry-phase properties,
GPL
r.org/features/) transport properties
Bader Charge Analysis (http://theory.c
Grid based partitioning in Atoms in
m.utexas.edu/henkelman/code/bade Free Fortran interfaces with VASP
Molecules
r/)
interfaces with VASP, abinit,
LOBSTER (http://www.cohp.de/) Academic Crystal Orbital Hamilton Populations
Quantum Espresso
interfaces with ADF, FHI-aims,
DGrid (https://www2.cpfs.mpg.de/~ko Evaluates properties on a grid to analyze
Free C++ GAMESS, Gaussian, Molpro,
hout/Documents/dgrid-html/dgrid.html) chemical bonding
Molcas, Turbomole
Convert from ORCA, CFOUR,
molden2AIM (https://github.com/zorkz
MIT Fortran MOLPRO, MOLCAS, PSI4, ... to Converts to AIM and NBO formats
ou/Molden2AIM)
AIM format

footnotes
† "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 (https://web.archive.org/web/20080813131212/http://www.camd.dtu.dk/Software.aspx)(which includes Dacapo) states that all
code is GPL. The Dacapo distribution contains no license information.
2QuanPol 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 (http://www.biomolecular-modeling.com/Products.html)
4 Through interface to MOPAC
5 Using exact exchange DFT
6 Distributed as PWSCF, until version 2.0.4 (2004) [2] (https://www.quantum-espresso.org/previous-versions)
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 (http://www.cryscor.unito.it/) 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.
15 Gamma point only.
16 Supports MRCI calculations only in the FOCI (first order CI) and SOCI (second order CI) variants.
17 Supports MRCI calculations only in internally-contracted forms (two variants are possible).
18 Supports MRCI-type calculations though general selected-CI.
19 Supports both full, uncontracted MRCI and contracted MRCI using two contraction schemes.

Further programs
AIMPRO (http://aimpro.ncl.ac.uk/) ParaGauss (http://qcl.theochem.tu-muenchen.de/ParaGauss.ht
Ascalaph Designer ml)
PWPAW, Atompaw PARATEC
Deneb (http://www.atelgraphics.com/) PARSEC
Fireball (https://web.archive.org/web/20170615160407/http://fire Petot (https://web.archive.org/web/20090512010118/https://hpc
ball-dft.org/) rd.lbl.gov/~linwang/PEtot/PEtot.html)
FSatom (https://web.archive.org/web/20180317061156/http://w QMCPACK (http://www.qmcpack.org/)
ww.tddft.org/fsatom/) Socorro (http://dft.sandia.gov/Socorro/mainpage.html)
MAPS (http://www.scienomics.com/software/) S/PHI/nX (http://www.sphinxlib.de/)
Newton-X SPR-KKR (https://web.archive.org/web/20070720114943/http://
NRLMOL (http://quantum.utep.edu/) olymp.cup.uni-muenchen.de/ak/ebert/SPRKKR/)

See also
List of software for Monte Carlo molecular modeling List of software for nanostructures modeling
Comparison of software for molecular mechanics modeling Semi-empirical quantum chemistry methods
Molecular design software Computational chemical methods in solid state physics, with
Molecule editor periodic boundary conditions
Molecular modeling on GPUs Valence bond programs
Car–Parrinello molecular dynamics

References
1. "Order MOLCAS" (http://www.molcas.org/order.html).
 2. Kaneko, Tomoaki; Tajima, Nobuo; Yamasaki, Takahiro; Nara, Jun; Schimizu, Tatsuo; Kato, Koichi; Ohno, Takahisa (2018). "Hybrid
density functional analysis of distribution of carbon-related defect levels at 4H-SiC(0001)/SiO2 interface". Applied Physics Express. 11
(1): 011302. Bibcode:2018APExp..11a1302K (https://ui.adsabs.harvard.edu/abs/2018APExp..11a1302K).
doi:10.7567/APEX.11.011302 (https://doi.org/10.7567%2FAPEX.11.011302). ISSN 1882-0778 (https://www.worldcat.org/issn/1882-07
78).
3. Change History of GAMESS (http://www.msg.ameslab.gov/gamess/versions.html)

Further reading
Young, David (2001). Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. New York: John
Wiley & Sons. pp. 322–359. ISBN 978-0-471-33368-5.
"NVIDIA GPU Applications" (http://www.nvidia.com/object/gpu-applications.html?mDicS). NVIDIA. Retrieved 9 July 2014.
"Major codes in electronic-structure theory, quantum chemistry, and molecular-dynamics - Nomad repository" (https://www.nomad-coe.
eu/externals/codes). NOMAD. Retrieved 19 November 2017.

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