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 GPL Fortran PW 3d Yes No No No Yes Yes
ACES II GPL Fortran GTO No No No Yes Yes Yes
ACES III GPL Fortran/C++ GTO No No No Yes Yes No Yes
ADF Commercial Fortran STO Any Yes Yes4 Yes No Yes
Atomistix ToolKit (ATK) Commercial C++/Python NAO/EHT 3d9 Yes Yes No No Yes
BigDFT GPL Fortran Wavelet Any Yes No Yes No Yes Yes
CADPAC Academic Fortran GTO No No No Yes Yes Yes
CASINO (QMC) Academic Fortran 95 GTO / PW / Spline / Grid / STO Any No No Yes Yes No
CASTEP Academic (UK) / Commercial Fortran PW 3d Yes No Yes5 No Yes
CFOUR Academic Fortran GTO No No No Yes Yes No
COLUMBUS Academic Fortran GTO No No No Yes Yes No
CONQUEST Academic Fortran 90 NAO/Spline 3d Yes No Yes5 No Yes
CP2K GPL Fortran 95 Hybrid GTO / PW 3d Yes Yes Yes Yes Yes Yes
CPMD Academic Fortran PW 3d Yes No Yes No Yes
CRYSTAL Academic (UK) / Commercial Fortran GTO Any Yes No Yes Yes10 Yes
DACAPO GPL ?1 Fortran PW 3d Yes No No No Yes
DALTON Academic Fortran GTO No No No Yes Yes Yes
DFTB+ Academic / Commercial Fortran 95 NAO Any Yes Yes No No No
DFT++ GPL C++ PW / Wavelet 3d Yes No No No Yes
DIRAC Academic Fortran 77, Fortran 90, C GTO No No No Yes Yes Yes
DMol3 Commercial Fortran 90 NAO Any No No No No Yes
ELK GPL Fortran 95 FP-LAPW 3d No No Yes No Yes
Empire Academic / Commercial Fortran Minimal STO Any No Yes No No No
ErgoSCF GPL C++ GTO No No No Yes No Yes
ERKALE GPL C++ GTO No No No Yes No Yes
EXCITING GPL Fortran 95 FP-LAPW 3d No No Yes No Yes
FLEUR Academic Fortran 95 FP-(L)APW+lo 3d, 2d, 1d No No Yes Yes Yes
FHI-aims Commercial Fortran NAO Any Yes No Yes Yes Yes
FreeON GPL Fortran 95 GTO Any Yes No Yes Yes Yes
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
GPAW GPL Python / C Grid / NAO / PW 3d Yes No Yes5 No Yes Yes
HiLAPW Unknown Unknown FLAPW 3d No No No No Yes
Jaguar Commercial Fortran / C GTO No Yes No11 Yes Yes Yes
JDFTx GPL C++ / CUDA PW 3d No No Yes No Yes
MADNESS GPL C++ Wavelet No No No Yes No Yes
MISSTEP GPL C++ PW No No No No No Yes
MOLCAS Commercial Fortran GTO No Yes Yes Yes Yes Yes Yes
MolDS GPL C++ STO/GTO No No Yes No No No
MOLPRO Commercial Fortran GTO No No No Yes Yes Yes Yes
MOPAC Academic / Commercial Fortran Minimal GTO Any No Yes No No No Yes
MPQC LGPL C++ GTO No No No Yes Yes Yes
NRLMOL Unknown Fortran GTO No No No No No Yes
NTChem Unknown Unknown GTO No No No Yes Yes Yes
NWChem ECL v2 Fortran 77 / C GTO, PW Yes(PW) No(GTO) Yes No Yes Yes Yes Yes
Octopus 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 Template:3d Yes No No No Yes
OpenMX GPL C NAO 3d Yes No No No Yes
ORCA Academic C++ GTO No Yes Yes Yes Yes Yes
PLATO Academic Unknown NAO Any Yes No No No Yes
PQS Commercial Unknown Unknown Unknown Yes Yes Yes Yes Yes
Priroda-06 Academic C GTO No No No Yes Yes Yes
PSI GPL C / C++ GTO No No No Yes Yes Yes
PUPIL GPL Fortran / C GTO, PW Any Yes Yes Yes Yes Yes Yes
PWscf6 GPL Fortran PW 3d No No Yes No Yes
PyQuante BSD Python GTO No No Yes Yes Yes Yes
Q-Chem Commercial Fortran / C++ GTO No Yes Yes Yes Yes Yes Yes
Quantemol-N Academic / Commercial Fortran GTO No Yes Yes Yes Yes No
QSite Unknown Unknown GTO No Yes No11 Yes Yes Yes
Quantum ESPRESSO GPL Fortran PW 3d Yes No Yes No Yes
RMG GPL C/C++ Real space grids 3d Yes No No No Yes Yes
RSPt Academic Fortran / C FP-LMTO 3d No No No No Yes
SCIGRESS Commercial C++, C, Java, Fortran GTO Yes Yes Yes No No Yes
Spartan Commercial Fortran / C / C++ GTO No Yes Yes Yes Yes Yes
Siam Quantum GPL C GTO No No No Yes Yes No
SIESTA Academic Fortran NAO 3d Yes No No No Yes
TB-LMTO Academic Fortran LMTO 3d No No No No Yes
TERACHEM 8 Commercial C/CUDA GTO No Yes No Yes No Yes Yes
TURBOMOLE Commercial Fortran GTO No Yes No Yes Yes Yes
VASP Academic(AT)/ Commercial Fortran PW 3d Yes No Yes Yes Yes
WIEN2k Commercial Fortran / C FP-(L)APW+lo 3d Yes No Yes No Yes
Yambo Code GPL Fortran PW 3d No No Yes Yes 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 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.

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.