List of Quantum Chemistry and Solid-state Physics Software

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 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† Lang. Basis Periodic‡ Mol. mech. Semi-emp. HF Post-HF DFT
ABINIT GPL Fortran PW 3d Yes No No No Yes
ACES II Academic Fortran GTO No No No Yes Yes Yes
ACES II MAB Academic Fortran GTO No No No Yes Yes No
ACES III GPL Fortran/C++ GTO No No No Yes Yes No
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
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 Yes 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
COSMOS Commercial Unknown Unknown Unknown Yes Yes No No No
CP2K GPL Fortran 95 Hybrid GTO / PW Any Yes Yes Yes Yes Yes
CPMD Academic Fortran PW Any 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 Unknown Numeric AOs 3d No No No No Yes
ELK GPL Fortran 95 FP-LAPW 3d Unknown Unknown Yes Unknown Yes
ErgoSCF GPL C++ GTO No No No Yes Yes Yes
EXCITING GPL Fortran 95 FP-LAPW 3d Unknown Unknown Yes Unknown 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
GAMESS (UK) Academic (UK) / Commercial Fortran GTO No No Yes Yes Yes Yes
GAMESS (US) Academic Fortran GTO No Yes2 Yes Yes Yes Yes
Gaussian Commercial Fortran GTO Any Yes Yes Yes Yes Yes
GPAW GPL Python / C Grid / NAO / PW Any Yes Unknown Yes5 No Yes
hBar Lab7 Commercial Unknown GTO No No No Yes Yes Yes
HiLAPW Unknown Unknown FLAPW 3d No No No No Yes
Jaguar Commercial Unknown GTO Unknown Yes No11 Yes Yes Yes
JDFTx GPL C++ / CUDA PW Any No No Yes No Yes
MADNESS GPL C++ Wavelet Unknown 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
MolDS GPL C++ PDDG Unknown Unknown Unknown Unknown Unknown
MOLPRO Commercial Fortran GTO No No No Yes Yes Yes
MOPAC Academic / Commercial Fortran Unknown Unknown Unknown Yes No No No
MPQC LGPL C++ GTO No No No Yes Yes Yes
NWChem ECL v2 Fortran 77 / C GTO, PW Yes(PW) No(GTO) Yes No Yes Yes Yes
Octopus GPL Fortran 95, C, OpenCL Grid Any Yes No Yes No Yes
ONETEP Academic (UK) / Commercial Fortran PW Any Yes No Yes5 No Yes
OpenAtom Academic Charm++ (C++) DVR Unknown 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 Unknown GTO No No No Yes Yes Yes
PSI GPL C / C++ GTO No No No 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
Quantemol-N Academic / Commercial Fortran GTO No Yes Yes Yes Yes No
Quantum ESPRESSO GPL Fortran PW 3d Yes No Yes No Yes
RSPt Academic Fortran / C FP-LMTO 3d No No 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
TURBOMOLE Commercial Fortran GTO No Yes No Yes Yes Yes
VASP Academic(AT)/ Commercial Fortran PW Any 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.

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.

Read more about List Of Quantum Chemistry And Solid-state Physics Software:  Further Programs

Famous quotes containing the words list of, list, quantum, chemistry and/or physics:

    “Do your children view themselves as successes or failures? Are they being encouraged to be inquisitive or passive? Are they afraid to challenge authority and to question assumptions? Do they feel comfortable adapting to change? Are they easily discouraged if they cannot arrive at a solution to a problem? The answers to those questions will give you a better appraisal of their education than any list of courses, grades, or test scores.”
    —Lawrence Kutner (20th century)

    “A man’s interest in a single bluebird is worth more than a complete but dry list of the fauna and flora of a town.”
    —Henry David Thoreau (1817–1862)

    “A personality is an indefinite quantum of traits which is subject to constant flux, change, and growth from the birth of the individual in the world to his death. A character, on the other hand, is a fixed and definite quantum of traits which, though it may be interpreted with slight differences from age to age and actor to actor, is nevertheless in its essentials forever fixed.”
    —Hubert C. Heffner (1901–1985)

    “...some sort of false logic has crept into our schools, for the people whom I have seen doing housework or cooking know nothing of botany or chemistry, and the people who know botany and chemistry do not cook or sweep. The conclusion seems to be, if one knows chemistry she must not cook or do housework.”
    —Ellen Henrietta Swallow Richards (1842–1911)

    “The pace of science forces the pace of technique. Theoretical physics forces atomic energy on us; the successful production of the fission bomb forces upon us the manufacture of the hydrogen bomb. We do not choose our problems, we do not choose our products; we are pushed, we are forced—by what? By a system which has no purpose and goal transcending it, and which makes man its appendix.”
    —Erich Fromm (1900–1980)