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 and some post-Hartree–Fock methods. They may also include density functional theory, 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.
PackageLicense†LanguageBasisPeriodic‡Mol. mech.Semi-emp.HFPost-HFMRCICCDFTGPU
ABINIT, GPLFortranPW
ACES, GPLFortran, C++GTO
, GPLC++Grid, Lagrange function15, CUDA
AMPAC
ADFFortranSTO4
Atomistix ToolKit C++, PythonNAO, EHT, PW9
, GPLFortranPW20
BigDFT, GPLFortranWavelet
C++, CUDAGTO
CADPACFortranGTO
CASINO Fortran 2003GTO, PW, Spline, Grid, STO
CASTEPFortran 95, Fortran 2003PW5
CFOURFortran, C++GTO
COLUMBUSFortranGTO
CONQUESTFortran 90NAO, Spline5
CP2K, GPLFortran 95Hybrid GTO, PW, CUDA and OpenCL
CPMDFortranPW
CRYSTALFortranGTO10
DACAPO, GPL?1FortranPW
Dalton, LGPLFortranGTO
FortranGTO
, LGPLFortran, C, PythonNAO, STO, MAGMA
, MITJuliaPW
, GPLC++PW, Wavelet
DIRACFortran 77, Fortran 90, CGTO
DMol3Fortran 90NAO
, GPLFortran 95FP-LAPW
FortranMinimal STO
6, GPLFortranPW
, GPLC++GTO
, GPLC++GTO
PythonPW
, GPLFortran 95FP-LAPW
, MITFortran 95FP-APW+lo
FHI-aimsFortranNAO
13Fortran 95, C++, PerlLO+minimum-basis, NAO
FreeON , GPLFortran 95GTO
Firefly Fortran, C, AssemblyGTO16
GAMESS FortranGTO
GAMESS FortranGTO216
GaussianFortranGTO
, GPLPython, CGrid, NAO, PW5
FLAPW
, GPLC++Finite elements
HORTON, GPLPython, C++GTO
C++STO, GTO
JaguarFortran, CGTO11
, GPLC++PW, CUDA
Fortran 95, 03GTO
MADNESS, GPLC++Wavelet
Maple, C, Fortran, PythonGTO
MISSTEP, GPLC++PW
MOLCAS 14Fortran, C, C++, Python, PerlGTO
OpenMOLCAS,14 LGPLFortran, C, C++, Python, PerlGTO
, GPLC++STO, GTO
, GPLFortranGTOm
MOLPROFortranGTO17
FortranGTO
MOPACFortranMinimal GTO
MPQC, LGPLC++GTO
FortranGTO
FortranGTO
GTO
NWChem, ECL v2Fortran 77, CGTO, PW, CUDA
Octopus, GPLFortran 95, CGrid, CUDA and OpenCL
ONETEPFortranPW5, CUDA
OpenAtomCharm++ PW
, GPLCNAO
ORCAC++GTO19
, GPLFortranGrid
, GPLPW
PLATONAO
PQS
CGTO
PSI, GPLC, C++, PythonGTO
, GPLFortran, CGTO, PW
FortranPW
PyQuante, BSDPythonGTO
PySCF, BSDPythonGTO
, GPLC++PW
Q-ChemFortran, C, C++GTO
, C++GTO, PW, Spline, Grid, STO18, CUDA
Quantemol-NFortran, JavaGTO
Quantemol-ECFortran, PythonGTO
GTO11
Quantum ESPRESSO6, GPLFortranPW, CUDA
RMG, GPLC, C++Grid, CUDA
Fortran, CFP-LMTO
SAMSONC++, PythonMultiple
ScigressC++, C, Java, FortranGTO
, GPLCGTO
SIESTA, GPLFortranNAO12
SpartanFortran, C, C++GTO
, Apache LicenseC++PW
FortranLMTO
TeraChem 8C, CUDAGTO
TURBOMOLEFortranGTO
VASPFortranPW
WIEN2kFortran, CFP-APW+lo
FortranMinimal GTO
Yambo Code, GPLFortranPW
PackageLicense†LanguageBasisPeriodic‡Mol. mech.Semi-emp.HFPost-HFMRCICCDFTGPU

Post processing packages in quantum chemistry and solid-state physics

footnotes

† "Academic": academic license possible upon request; "Commercial": commercially distributed.
‡ Support for periodic systems : 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 states that all code is GPL. The Dacapo distribution contains no license information.
2 QuanPol is a full spectrum and seamless QM/MM package integrated in GAMESS-US.
3 Through
4 Through interface to MOPAC
5 Using exact exchange DFT
6 Distributed as PWSCF, until version 2.0.4
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 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 and SOCI variants.
17 Supports MRCI calculations only in internally-contracted forms.
18 Supports MRCI-type calculations though general selected-CI.
19 Supports both full, uncontracted MRCI and contracted MRCI using two contraction schemes.
20 is a many-body perturbation theory code for excited states, using the GW method and the GW plus Bethe-Salpeter equation method to solve respectively for quasiparticle excitations and optical properties of materials.

Further programs