List of quantum chemistry and solid-state physics software

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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.

Package License Language Basis Periodic Mol. mech. Semi-emp. HF Post-HF DFT GPU
ABINIT Free, GPL Fortran PW 3d Yes No No No Yes Yes
ACES Free, GPL Fortran, C++ GTO No No No Yes Yes Yes Yes
AMPAC Academic Unknown Unknown Unknown No Yes No No No No
ADF Commercial Fortran STO Any Yes Yes4 Yes No Yes Yes
Atomistix ToolKit (ATK) Commercial C++, Python NAO, EHT 3d9 Yes Yes No No Yes No
BigDFT Free, GPL Fortran Wavelet Any Yes No Yes No Yes Yes
CADPAC Academic Fortran GTO No No No Yes Yes Yes No
CASINO (QMC) Academic Fortran 95 GTO, PW, Spline, Grid, STO Any No No Yes Yes No No
CASTEP Academic (UK), commercial Fortran 95, Fortran 2003 PW 3d Yes No Yes5 No Yes No
CFOUR Academic Fortran GTO No No No Yes Yes No No
COLUMBUS Academic Fortran GTO No No No Yes Yes No No
CONQUEST Academic Fortran 90 NAO, Spline 3d Yes No Yes5 No Yes No
CP2K Free, GPL Fortran 95 Hybrid GTO, PW 3d Yes Yes Yes Yes Yes Yes
CPMD Academic Fortran PW 3d Yes No Yes No Yes No
Crystal Academic (UK), commercial Fortran GTO Any Yes No Yes Yes10 Yes No
DACAPO Free, GPL?1 Fortran PW 3d Yes No No No Yes No
Dalton Academic Fortran GTO No No No Yes Yes Yes No
deMon2k Academic, commercial Fortran GTO No Yes No No No Yes No
DFTB+ Academic, commercial Fortran 95 NAO Any Yes Yes No No No No
DFT++ Free, GPL C++ PW, Wavelet 3d Yes No No No Yes No
DIRAC Academic Fortran 77, Fortran 90, C GTO No No No Yes Yes Yes No
DMol3 Commercial Fortran 90 NAO Any No No No No Yes No
ELK Free, GPL Fortran 95 FP-LAPW 3d No No Yes No Yes No
Empire Academic, commercial Fortran Minimal STO Any No Yes No No No No
EPW6 Free, GPL Fortran PW 2d, 3d No No No No Yes No
ErgoSCF Free, GPL C++ GTO No No No Yes No Yes No
ERKALE Free, GPL C++ GTO No No No Yes No Yes No
EXCITING Free, GPL Fortran 95 FP-LAPW 3d No No Yes No Yes No
FLEUR Academic Fortran 95 FP-(L)APW+lo 1d, 2d, 3d No No Yes Yes Yes No
FHI-aims Commercial Fortran NAO Any Yes No Yes Yes Yes No
FPLO13 Commercial Fortran 95, C++, Perl LO+minimum-basis NAO Any No No No No Yes No
FreeON Free, GPL Fortran 95 GTO Any Yes No Yes Yes Yes No
Firefly, PC GAMESS Academic Fortran, C, Assembly GTO No Yes3 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 Yes2 Yes Yes Yes Yes Yes
Gaussian Commercial Fortran GTO Any Yes Yes Yes Yes Yes No
GPAW Free, GPL Python, C Grid, NAO, PW Any Yes No Yes5 No Yes Yes
HiLAPW Unknown Unknown FLAPW 3d No No No No Yes No
HORTON Free, GPL Python, C++ GTO No No No Yes Yes Yes No
Jaguar Commercial Fortran, C GTO No Yes No11 Yes Yes Yes No
JDFTx Free, GPL C++, CUDA PW 3d No No Yes No Yes No
LOWDIN Academic Fortran 95, 03 GTO No Yes No Yes Yes Yes No
MADNESS Free, GPL C++ Wavelet No No No Yes No Yes No
MISSTEP Free, GPL C++ PW No No No No No Yes No
MOLCAS Academic, commercial[1] Fortran, C, C++, Python, Perl GTO No Yes Yes Yes Yes Yes Yes
MolDS Free, GPL C++ STO, GTO No No Yes No No No No
MOLPRO Commercial Fortran GTO No No No Yes Yes Yes No
MONSTERGAUSS Free Fortran GTO No No No Yes Yes No No
MOPAC Academic, commercial Fortran Minimal GTO Any No Yes No No No Yes
MPQC Free, LGPL C++ GTO No No No Yes Yes Yes No
NRLMOL Unknown Fortran GTO No No No No No Yes No
NTChem Unknown Unknown GTO No No No Yes Yes Yes No
NWChem Free, ECL v2 Fortran 77, C GTO, PW Yes (PW), No (GTO) Yes No Yes Yes Yes Yes
Octopus Free, GPL Fortran 95, C, OpenCL Grid Any Yes No Yes No Yes Yes
ONETEP Academic (UK), commercial Fortran PW 3d Yes No Yes5 No Yes Yes
OpenAtom Academic Charm++ (C++) PW 3d Yes No No No Yes No
OpenMX Free, GPL C NAO 3d Yes No No No Yes No
ORCA Academic C++ GTO No Yes Yes Yes Yes Yes No
PLATO Academic Unknown NAO Any Yes No No No Yes No
PQS Commercial Unknown Unknown Unknown Yes Yes Yes Yes Yes No
Priroda-06 Academic C GTO No No No Yes Yes Yes No
PSI Free, GPL C, C++, Python GTO No No No Yes Yes Yes No
PUPIL Free, GPL Fortran, C GTO, PW Any Yes Yes Yes Yes Yes Yes
PWmat Commercial Fortran PW 3d Yes No Yes Yes Yes Yes
PWscf6 Free, GPL Fortran PW 3d No No Yes No Yes No
PyQuante Free, BSD Python GTO No No Yes Yes Yes Yes No
PySCF Free, BSD Python GTO Yes No No Yes Yes Yes No
Q-Chem Commercial Fortran, C++ GTO No Yes Yes Yes Yes Yes Yes
QMCPACK (QMC) Free, U. Illinois Open Source C++, CUDA GTO, PW, Spline, Grid, STO Any No No Yes Yes No Yes
Quantemol-N Academic, commercial Fortran GTO No Yes Yes Yes Yes No No
QSite Unknown Unknown GTO No Yes No11 Yes Yes Yes No
Quantum ESPRESSO Free, GPL Fortran PW 3d Yes No Yes No Yes Yes
RMG Free, GPL C, C++ Grid Any Yes No No No Yes Yes
RSPt Academic Fortran, C FP-LMTO 3d No No No No Yes No
Scigress Commercial C++, C, Java, Fortran GTO Yes Yes Yes No No Yes No
Spartan Commercial Fortran, C, C++ GTO No Yes Yes Yes Yes Yes No
Siam Quantum Free, GPL C GTO No Yes No Yes Yes Yes No
SIESTA Academic Fortran NAO 3d12 Yes No No No Yes No
TB-LMTO Academic Fortran LMTO 3d No No No No Yes No
TeraChem 8 Commercial C, CUDA GTO No Yes No Yes Yes Yes Yes
TURBOMOLE Commercial Fortran GTO Yes Yes No Yes Yes Yes No
VASP Academic (AT), commercial Fortran PW 3d Yes No Yes Yes Yes Yes
WIEN2k Commercial Fortran, C FP-(L)APW+lo 3d Yes No Yes No Yes No
Yambo Code Some parts GPL Fortran PW 3d No No Yes Yes No No

"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 (which includes Dacapo) states that all code is GPL. The Dacapo distribution contains no 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.[2]

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 has fully relativistic code.

Further programs[edit]

See also[edit]

References[edit]

  • Young, David (2001). Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. New York: John Wiley & Sons. pp. 322–359. ISBN 0-471-33368-9. 
  • "NVIDIA GPU Applications". NVIDIA. Retrieved 9 July 2014.