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 method]s. 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.

Overview

The following tables illustrates some of the main capabilities of notable packages:

Numerical details

PackageLicense†LanguageMPIOpenMPGeneral-purpose computing on graphics [processing units (software)|GPU]I/O librariesParallel I/O
ABINIT, GPLFortran, CUDA, HDF5, NetCDF, Fortran and HDF5
ACES, GPLFortran, C++
ADF, Amsterdam Modeling SuiteFortran, CUDA, HDF5, custom
AMPAC
Atomistix ToolKit C++, Python, CUDA, HDF5, NetCDF, HDF5
BigDFT, GPLFortran, HDF5, NetCDF, HDF5, NetCDF
CADPACFortran
CASINO Fortran 2003, OpenACC
CASTEPFortran 95, Fortran 2003
COLUMBUS, LGPLFortran
CONQUEST, MITFortran 90
CP2K, GPLFortran 95, CUDA and OpenCL
CPMDFortran
CRYSTALFortran
Dalton, LGPLFortran, LSDalton
DIRAC, LGPLFortran 77, Fortran 90, C
DMol3Fortran 90
FLEUR, MITFortran 95, OpenACC, CuBLAS, HDF5, custom, HDF5
FHI-aimsFortran
FreeON , GPLFortran 95
Firefly Fortran, C, Assembly
GAMESS (UK)Fortran
GAMESS (US)Fortran
GaussianFortran, CUDA
JaguarFortran, C
MADNESS, GPLC++
MOLCAS / OpenMolcas / LGPLFortran, C, C++, Python, Perl, HDF5
MOLPROFortran
MOPAC, LGPLFortran
MPQC, LGPLC++
NESSIE, BSD v2Fortran
NWChem, ECL v2Fortran 77, C, CUDA
Octopus, GPLFortran 2008, C, C++, CUDA and ROCm, NetCDF, custom
ONETEPFortran 2003, CUDA, HDF5
OpenAtomCharm++
OpenMX, GPLC
ORCA (quantum [chemistry program)|ORCA]C++
PARSEC, GPLFortran
PQS
PSI, LGPL v3C, C++, Python,
PySCF, BSDPython,
Qbox, GPLC++
Q-ChemFortran, C, C++,
Quantum ESPRESSO, GPLFortran, CUDA, HDF5, HDF5
RMG, GPLC, C++, CUDA
SAMSONC++, Python
ScigressC++, C, Java, Fortran
SIESTA, GPLFortran 2003, NetCDF, NetCDF
SpartanFortran, C, C++
TeraChemC, CUDA, CUDA
TURBOMOLEFortran, C, C++
VASPFortran, HDF5
WIEN2kFortran 90, C
Yambo, GPLFortran, CUDA, HDF5, NetCDF, HDF5
PackageLicense†LanguageMPIOpenMPGPUI/O librariesParallel I/O

Quantum chemistry and solid-state physics characteristics

PackageBasisPeriodic‡MDSemi-emp.HFTDHFPost-HFMPMRCICCDFTTDDFTGWA
ABINITPW
Slater-type_orbital
ACESGTO
AMS: ADF, BAND, DFTBSTO, NAO
AMPAC
Atomistix ToolKit NAO, EHT, PW
BigDFTWavelet
CADPACGTO
CASINO GTO, PW, Spline, Grid, STO
CASTEPPW
COLUMBUSGTO
CONQUESTNAO, Spline5
CP2KHybridGTO, PW
CPMDPW
CRYSTALGTO10
DaltonGTO
DIRACGTO
DMol3NAO
eTGTO
FHI-aimsNAO
Firefly GTO
FLEURFP-(L)APW+lo
FreeON GTO
GAMESS GTO
GAMESS GTO2
GaussianGTO
JaguarGTO11
MADNESSWavelet
MOLCASGTO
MOLPROGTO
MOPACMinimal GTO
MPQCGTO
MRCCGTO
NESSIEFinite Element
NWChemGTO, PW
OctopusGrid
ONETEPPW
OpenAtomPW
OpenMXNAO
ORCAGTO
PARSECGrid
PQS
PSIGTO
PyQuanteGTO
PySCFGTO
QboxPW
Q-ChemGTO
Quantum ESPRESSOPW
RESCUGrid, NAO, PW
RMGGrid
ScigressGTO
SIESTANAO1221
SpartanGTO
TURBOMOLEGTO
VASPPW
WIEN2kFP-(L)APW+lo
YamboPW
PackageBasisPeriodic‡MDSemi-emp.HFTDHFPost-HFMPMRCICCDFTTDDFTGWA

Post processing packages in quantum chemistry and solid-state physics

PackageLicense†LanguageInputOutput
ezSpectraFreeC++Interfaces with Q-Chem and other packagesFranck-Condon factors, photoionization cross-sections, photoelectron angular distributions, magnetic properties
LibwfaFreeC++Interfaces with Q-Chem and MOLCASNatural orbitals, natural transition orbitals, exciton descriptor, density difference, and others