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 the capabilities of the most versatile software packages that show an entry in two or more columns of the table.

PackageLicenseLanguage BasisPeriodic Mol. mech.Semi-emp.HFPost-HFDFTGPU
ABINITGPLFortran PW3d YesNoNoNoYesYes
ACESGPLFortran/C++ GTONo NoNoYesYesYesYes
AMPACAcademicUnknown UnknownUnknown NoYesNoNoNoNo
ADFCommercialFortran STOAny YesYes4YesNoYesYes
Atomistix ToolKit (ATK)CommercialC++/Python NAO/EHT3d9 YesYesNoNoYes
BigDFTGPLFortran WaveletAny YesNoYesNoYesYes
CADPACAcademicFortran GTONo NoNoYesYesYes
CASINO (QMC)AcademicFortran 95 GTO / PW / Spline / Grid / STOAny NoNoYesYesNoNo
CASTEPAcademic (UK) / CommercialFortran 95/Fortran 2003 PW3d YesNoYes5NoYes
CFOURAcademicFortran GTONo NoNoYesYesNo
COLUMBUSAcademicFortran GTONo NoNoYesYesNo
CONQUESTAcademicFortran 90 NAO/Spline3d YesNoYes5NoYes
CP2KGPLFortran 95 Hybrid GTO / PW3d YesYesYesYesYesYes
CPMDAcademicFortran PW3d YesNoYesNoYes
CRYSTALAcademic (UK) / CommercialFortran GTOAny YesNoYesYes10Yes
DACAPOGPL ?1Fortran PW3d YesNoNoNoYes
DALTONAcademicFortran GTONo NoNoYesYesYes
deMon2k Academic / CommercialFortran GTO No YesNoNoNoYesNo
DFTB+Academic / CommercialFortran 95 NAOAny YesYesNoNoNo
DFT++GPLC++ PW / Wavelet3d YesNoNoNoYes
DIRACAcademicFortran 77, Fortran 90, C GTONo NoNoYesYesYes
DMol3CommercialFortran 90 NAOAny NoNoNoNoYes
ELKGPLFortran 95 FP-LAPW3d NoNoYesNoYes
Empire Academic / CommercialFortran Minimal STOAny NoYesNoNoNo
ErgoSCFGPLC++ GTONo NoNoYesNoYes
ERKALEGPLC++ GTONo NoNoYesNoYes
EXCITINGGPLFortran 95 FP-LAPW3d NoNoYesNoYes
FLEURAcademicFortran 95 FP-(L)APW+lo3d, 2d, 1d NoNoYesYesYes
FHI-aimsCommercialFortran NAOAny YesNoYesYesYes
FPLO 13CommercialFortran 95, C++,Perl LO+minimum-basis NAOAny NoNoNoNoYesNo
FreeONGPLFortran 95 GTOAny YesNoYesYesYes
Firefly / PC GAMESSAcademicFortran, C, Assembly GTONo Yes3YesYesYesYesYes
GAMESS (UK)Academic (UK) / CommercialFortran GTONo NoYesYesYesYesYes
GAMESS (US)AcademicFortran GTONo Yes2YesYesYesYesYes
GaussianCommercialFortran GTOAny YesYesYesYesYes
GPAWGPLPython / C Grid / NAO / PWAny YesNoYes5NoYesYes
HiLAPWUnknownUnknown FLAPW3d NoNoNoNoYes
HORTONGPLPython / C++ GTONo NoNoYesYesYesNo
JaguarCommercialFortran / C GTONo YesNo11YesYesYes
JDFTxGPLC++ / CUDA PW3d NoNoYesNoYes
LOWDINAcademicFortran 95/03 GTONo YesNoYesYesYes
MADNESSGPLC++ WaveletNo NoNoYesNoYes
MISSTEPGPLC++ PWNo NoNoNoNoYes
MOLCASAcademic 8.0 / LGPL 8.1Fortran/C/C++/Python/PERL GTONo YesYesYesYesYesYes
MolDSGPLC++STO/GTONo NoYesNoNoNo
MOLPROCommercialFortran GTONo NoNoYesYesYes
MONSTERGAUSSOpen SourceFortran GTONo NoNoYesYesNo
MOPACAcademic / CommercialFortran Minimal GTOAny NoYesNoNoNoYes
MPQCLGPLC++ GTONo NoNoYesYesYes
NRLMOLUnknownFortran GTONo NoNoNoNoYes
NTChemUnknownUnknown GTONoNoNoYesYesYes
NWChemECL v2Fortran 77 / C GTO, PWYes(PW) No(GTO) YesNoYesYesYesYes
OctopusGPLFortran 95, C, OpenCL GridAny YesNoYesNoYesYes
ONETEPAcademic (UK) / CommercialFortran PW3d YesNoYes5NoYesYes
OpenAtomAcademicCharm++ (C++) PWTemplate:3d YesNoNoNoYes
OpenMXGPLC NAO3d YesNoNoNoYes
ORCAAcademicC++ GTONo YesYesYesYesYes
PLATOAcademicUnknown NAOAny YesNoNoNoYes
PQSCommercialUnknown UnknownUnknown YesYesYesYesYes
Priroda-06AcademicC GTONo NoNoYesYesYes
PSIGPLC / C++ / Python GTONo NoNoYesYesYes
PUPILGPLFortran / C GTO, PWAny YesYesYesYesYesYes
PWmatCommercialFortran PW3d YesNoYesYesYesYes
PWscf6GPLFortran PW3d NoNoYesNoYes
PyQuanteBSDPython GTONo NoYesYesYesYes
PySCFBSDPython GTONo NoNoYesYesYes
Q-ChemCommercialFortran / C++ GTONo YesYesYesYesYesYes
QMCPACK (QMC)U. Illinois Open SourceC++ / CUDA GTO / PW / Spline / Grid / STOAny NoNoYesYesNoYes
Quantemol-NAcademic / CommercialFortran GTONo YesYesYesYesNo
QSiteUnknownUnknown GTONo YesNo11YesYesYes
Quantum ESPRESSOGPLFortran PW3d YesNoYesNoYesYes
RMG GPL C/C++ Grid 3d YesNoNoNoYesYes
RSPtAcademicFortran / C FP-LMTO3d NoNoNoNoYes
SCIGRESSCommercial C++, C, Java, Fortran GTOYes YesYesNoNoYes
SpartanCommercial Fortran / C / C++ GTONo YesYesYesYesYes
Siam QuantumGPLC GTONo YesNoYesYesNo
SIESTAAcademicFortran NAO3d12 YesNoNoNoYes
TB-LMTOAcademicFortran LMTO3d NoNoNoNoYes
TERACHEM 8CommercialC/CUDA GTONo YesNoYesNoYesYes
TURBOMOLECommercialFortran GTOYes YesNoYesYesYes
VASPAcademic(AT)/ CommercialFortran PW3d YesNoYesYesYesYes
WIEN2kCommercialFortran / C FP-(L)APW+lo3d YesNoYesNoYes
Yambo CodeGPLFortran PW3d NoNoYesYesNo

"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 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 GAMESS-US.[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 GPU-accelerated quantum chemistry software.

9 Atomistix ToolKit also contains finite-bias NEGF electron transport calculations with open boundary conditions.

10 Through CRYSCOR 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 it is a full relativistic code.

Further programs

See also

References

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