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  3. List of quantum chemistry and solid-state physics software - Wikipedia
List of quantum chemistry and solid-state physics software - Wikipedia
From Wikipedia, the free encyclopedia

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.

Overview

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

Numerical details

Package License† Language MPI OpenMP GPU I/O libraries Parallel I/O
ABINIT Free, GPL Fortran Yes Yes Yes, CUDA Yes, HDF5, NetCDF Yes, Fortran and HDF5
ACES[1] Free, GPL Fortran, C++ Yes No Yes Unknown Unknown
ADF, Amsterdam Modeling Suite Commercial Fortran Unknown Unknown Yes, CUDA Yes, HDF5, custom Unknown
AMPAC Academic Unknown Unknown Unknown No Unknown Unknown
Atomistix ToolKit (QuantumATK) Commercial C++, Python Yes Yes Yes, CUDA Yes, HDF5, NetCDF Yes, HDF5
BigDFT Free, GPL Fortran Yes Yes Yes Yes, HDF5, NetCDF Yes, HDF5, NetCDF
CADPAC Academic Fortran Unknown Unknown No Unknown Unknown
CASINO (QMC) Academic Fortran 2003 Yes Yes Yes, OpenACC No No
CASTEP Academic, commercial Fortran 95, Fortran 2003 Yes Yes No Unknown Unknown
COLUMBUS Free, LGPL Fortran Yes No No No No
CONQUEST Free, MIT Fortran 90 Yes Yes No Unknown Unknown
CP2K Free, GPL Fortran 95 Yes Yes Yes, CUDA and OpenCL Unknown Unknown
CPMD Academic Fortran Yes Yes No Unknown Unknown
CRYSTAL Academic (UK), Commercial (IT) Fortran Yes Yes No Unknown Unknown
Dalton Free, LGPL Fortran Yes Yes, LSDalton No Unknown Unknown
DFTK[2] Free, MIT Julia Yes Yes Yes, CUDA, ROCm Yes, HDF5 Unknown
DIRAC Free, LGPL Fortran 77, Fortran 90, C Yes No No Unknown Unknown
DMol3 Commercial Fortran 90 Yes Unknown No Unknown Unknown
FLEUR[3] Free, MIT Fortran 95 Yes Yes Yes, OpenACC, CuBLAS Yes, HDF5, custom Yes, HDF5
FHI-aims Academic, commercial Fortran Yes Unknown Yes Unknown Unknown
FreeON (formerly MondoSCF) Free, GPL Fortran 95 Unknown Unknown No Unknown Unknown
Firefly (formerly PC GAMESS) Academic Fortran, C, Assembly Unknown Unknown Yes Unknown Unknown
GAMESS (UK) Academic UK, Commercial Fortran Unknown Unknown Yes Unknown Unknown
GAMESS (US) Academic Fortran Yes Yes Yes Unknown Unknown
Gaussian Commercial Fortran Unknown Unknown Yes, CUDA Unknown Unknown
Jaguar Commercial Fortran, C Unknown Unknown No Unknown Unknown
MADNESS Free, GPL C++ Unknown Unknown No Unknown Unknown
MOLCAS / OpenMolcas Academic, commercial[4] / LGPL Fortran, C, C++, Python, Perl Yes Yes Yes Yes, HDF5 Unknown
MOLPRO Commercial Fortran Yes Yes Yes Unknown Unknown
MOPAC Free, LGPL[5] Fortran Unknown Unknown Yes Unknown Unknown
MPQC Free, LGPL C++ Yes Unknown No Unknown Unknown
NESSIE Free, BSD v2 Fortran Yes Yes Unknown Unknown Unknown
NWChem Free, ECL v2 Fortran 77, C Yes Yes Yes, CUDA Unknown Unknown
Octopus Free, GPL Fortran 2008, C, C++ Yes Yes Yes, CUDA and ROCm Yes, NetCDF Yes, custom
ONETEP Academic, Commercial Fortran 2003 Yes Yes Yes, CUDA Yes, HDF5 Unknown
OpenAtom Academic Charm++ (C++) Unknown Unknown Yes Unknown Unknown
OpenMX Free, GPL C Yes Yes No No No
ORCA Academic, commercial C++ Yes Unknown No Unknown Unknown
PARSEC Free, GPL Fortran Yes Yes No Unknown Unknown
PQS Commercial Unknown Unknown Unknown No Unknown Unknown
PSI Free, LGPL v3 C, C++, Python No Yes With plugin, BrianQC Unknown Unknown
PySCF Free, BSD Python Yes Yes With plugin, GPU4PySCF Unknown Unknown
Qbox Free, GPL C++ Yes Yes No Unknown Unknown
Q-Chem Academic, commercial Fortran, C, C++ Yes Yes With plugin, BrianQC Unknown Unknown
QMCPACK Free, UIUC/NCSA C++ Yes Yes Yes, CUDA, HIP, SYCL Yes, HDF5, XML Yes, HDF5
Quantum ESPRESSO Free, GPL Fortran Yes Yes Yes, CUDA Yes, HDF5 Yes, HDF5
RMG Free, GPL C, C++ Unknown Unknown Yes, CUDA Unknown Unknown
SAMSON Free C++, Python Unknown Unknown No Unknown Unknown
Scigress Commercial C++, C, Java, Fortran Unknown Unknown No Unknown Unknown
SIESTA Free, GPL Fortran 2003 Yes Yes Yes Yes, NetCDF Yes, NetCDF
Spartan Commercial Fortran, C, C++ Unknown Unknown No Unknown Unknown
TeraChem Commercial C, CUDA Unknown Unknown Yes, CUDA Unknown Unknown
TURBOMOLE Commercial Fortran, C, C++ Yes Yes Yes Unknown Unknown
VASP Academic (AT), Commercial Fortran Yes Yes Yes Yes, HDF5 Unknown
WIEN2k Commercial Fortran 90, C Yes Yes No No No
Yambo Free, GPL Fortran Yes Yes Yes, CUDA Yes, HDF5, NetCDF Yes, HDF5
Package License† Language MPI OpenMP GPU I/O libraries Parallel I/O

Quantum chemistry and solid-state physics characteristics

Package Basis Periodic‡ MD Semi-emp. HF TDHF Post-HF MP MRCI CC DFT TDDFT GWA
ABINIT PW 3d Yes No No Unknown No No No No Yes Yes Yes

Slater-type_orbital

ACES [1] GTO No No No Yes Unknown Yes Unknown No up to Q Yes Unknown Unknown
AMS: ADF, BAND, DFTB STO, NAO Any Yes Yes Yes Yes Yes Yes No No Yes Yes Yes
AMPAC Unknown Unknown No Yes No Unknown No Unknown No No No Unknown Unknown
Atomistix ToolKit (QuantumATK) NAO, EHT, PW Any Yes Yes No Unknown No Unknown No No Yes Unknown Yes
BigDFT Wavelet any Yes No Yes Unknown No Unknown No No Yes Yes No
CADPAC GTO No No No Yes Unknown Yes Unknown No up to D Yes Unknown Unknown
CASINO (QMC) GTO, PW, Spline, Grid, STO any No No No No Yes No No No No No No
CASTEP PW 3d Yes No Yes Unknown No Unknown No No Yes Yes Unknown
COLUMBUS GTO No No No Yes No Yes No Yes No No No No
CONQUEST NAO, Spline 3d Yes No Yes5 Unknown No Unknown No No Yes Unknown Unknown
CP2K HybridGTO, PW any Yes Yes Yes Unknown Yes Yes No No Yes Yes Yes
CPMD PW 3d Yes No Yes Unknown No Unknown No No Yes Unknown Unknown
CRYSTAL GTO any Yes No Yes Unknown Yes10 Yes No Yes Yes No No
Dalton GTO No No No Yes Unknown Yes Yes Yes up to (T) Yes Unknown Unknown
DFTK PW any No No No No No No No No Yes No No
DIRAC GTO No No No Yes Unknown Yes Yes Yes up to (T) Yes Yes No
DMol3 NAO any No No No Unknown No Unknown No No Yes Yes Unknown
eT GTO No No No Yes Yes Yes No No up to (T) No No No
FHI-aims NAO any Yes No Yes Unknown Yes Yes No No Yes Unknown Yes
Firefly (formerly PC GAMESS) GTO No Yes Yes Yes Unknown Yes Unknown Yes No Yes Unknown Unknown
FLEUR FP-(L)APW+lo 2d, 3d No No Yes No Yes No No No Yes No Yes
FreeON (formerly MondoSCF) GTO any Yes No Yes Unknown Yes Unknown No No Yes Unknown Unknown
GAMESS (UK) GTO No No Yes Yes Unknown Yes Yes Yes up to (T) Yes No No
GAMESS (US) GTO No Yes2 Yes Yes Unknown Yes Yes Yes up to (T) Yes Unknown Unknown
Gaussian GTO any Yes Yes Yes Unknown Yes Yes No up to (T) Yes Yes No
Jaguar GTO No Yes No11 Yes Unknown Yes Unknown No No Yes Unknown Unknown
MADNESS Wavelet No No No Yes Unknown Yes Unknown No No Yes Unknown Unknown
MOLCAS GTO No Yes Yes Yes No Yes Yes Yes up to (T) Yes No No
MOLPRO GTO No No No Yes Unknown Yes Unknown Yes up to (T) Yes Unknown Unknown
MOPAC Minimal GTO any No Yes No Unknown No Unknown No No No Unknown Unknown
MPQC GTO No No No Yes Unknown Yes Yes No up to (Q) Yes Unknown Unknown
MRCC GTO No No Yes Yes Yes Yes Yes Yes arbitrary order Yes Yes No
NESSIE Finite Element Yes No No Yes No No No No No Yes Yes Yes
NWChem GTO, PW Yes (PW), No (GTO) Yes No Yes Yes Yes Yes No up to (Q) Yes Yes Unknown
Octopus Grid any Yes No Yes Unknown No No No No Yes Yes Yes
ONETEP PW 3d Yes No Yes Unknown No Unknown No No Yes Unknown Unknown
OpenAtom PW 3d Yes No No Unknown No Unknown No No Yes Unknown Unknown
OpenMX NAO any Yes No No Unknown No Unknown No No Yes Unknown Unknown
ORCA GTO No Yes Yes Yes Yes Yes Yes Yes up to (T) Yes Yes No
PARSEC Grid any Yes No Yes Unknown No Unknown No No Yes Unknown Unknown
PQS Unknown Unknown Yes Yes Yes Unknown Yes Unknown No up to (T) Yes Unknown Unknown
PSI GTO No No No Yes Yes Yes Yes Yes up to (T) Yes Yes Unknown
PyQuante GTO No No Yes Yes Unknown Yes Unknown No No Yes Unknown Unknown
PySCF GTO Yes No No Yes Yes Yes Yes No up to (T) Yes Yes Unknown
Qbox PW 3d Yes No Yes Unknown No Unknown No No Yes Unknown Unknown
Q-Chem GTO No Yes Yes Yes Unknown Yes Yes No up to (T) Yes Yes No
Quantum ESPRESSO PW 3d Yes No Yes Unknown No No No No Yes Yes Yes
RESCU Grid, NAO, PW Any No No Yes No No No No No Yes No No
RMG Grid any Yes No No Unknown No Unknown No No Yes Unknown Unknown
Scigress GTO Yes Yes Yes No Unknown No Unknown No No Yes Unknown Unknown
SIESTA NAO 3d12 Yes No No No No No No No Yes Yes No21
Spartan GTO No Yes Yes Yes Unknown Yes Unknown No up to (T) Yes Unknown Unknown
TURBOMOLE GTO Yes Yes Yes Yes Yes Yes Yes No up to (T) Yes Yes Yes
VASP PW 3d Yes No Yes Yes Yes Yes No No Yes Yes Yes
WIEN2k FP-(L)APW+lo 3d Yes No Yes No No No No No Yes No Yes
Yambo PW 3d No No Yes Yes Yes Unknown No No No No Yes
Package Basis Periodic‡ MD Semi-emp. HF TDHF Post-HF MP MRCI CC DFT TDDFT GWA

Post processing packages in quantum chemistry and solid-state physics

Package License† Language Input Output
ezSpectra[6][7] Free C++ Interfaces with Q-Chem and other packages Franck-Condon factors, photoionization cross-sections, photoelectron angular distributions, magnetic properties
Libwfa[8] Free C++ Interfaces with Q-Chem and MOLCAS Natural orbitals, natural transition orbitals, exciton descriptor, density difference, and others

See also

Footnotes

† "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.

2 QuanPol is a full spectrum (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESS-US.[9]

10 Through CRYSCOR Archived 2019-12-26 at the Wayback Machine program.

References

  1. ^ a b Lotrich, V.; Flocke, N.; Ponton, M.; Yau, A. D.; Perera, A.; Deumens, E.; Bartlett, R. J. (5 May 2008). "Parallel implementation of electronic structure energy, gradient, and Hessian calculations". The Journal of Chemical Physics. 128 (19). doi:10.1063/1.2920482. ISSN 0021-9606.
  2. ^ "DFTK.jl: The density-functional toolkit".
  3. ^ Wortmann, Daniel; Michalicek, Gregor; Baadji, Nadjib; Betzinger, Markus; Bihlmayer, Gustav; Bröder, Jens; Burnus, Tobias; Enkovaara, Jussi; Freimuth, Frank; Friedrich, Christoph; Gerhorst, Christian-Roman; Granberg Cauchi, Sabastian; Grytsiuk, Uliana; Hanke, Andrea; Hanke, Jan-Philipp; Heide, Marcus; Heinze, Stefan; Hilgers, Robin; Janssen, Henning; Klüppelberg, Daniel Aaaron; Kovacik, Roman; Kurz, Philipp; Lezaic, Marjana; Madsen, Georg K. H.; Mokrousov, Yuriy; Neukirchen, Alexander; Redies, Matthias; Rost, Stefan; Schlipf, Martin; Schindlmayr, Arno; Winkelmann, Miriam; Blügel, Stefan (3 May 2023), "FLEUR", Zenodo, Bibcode:2023zndo...7576163W, doi:10.5281/zenodo.7576163
  4. ^ "Order MOLCAS".
  5. ^ "MOPAC has been re-released under the open-source LGPL license".
  6. ^ Gozem, Samer; Krylov, Anna I. (2021-05-31). "The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling". WIREs Computational Molecular Science. 12 (2). doi:10.1002/wcms.1546. ISSN 1759-0876. S2CID 232154733.
  7. ^ Alessio, Maristella; Krylov, Anna I. (2021-06-30). "Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties: Theory and Applications to Single-Molecule Magnets". Journal of Chemical Theory and Computation. 17 (7): 4225–4241. doi:10.1021/acs.jctc.1c00430. ISSN 1549-9618. PMID 34191507. S2CID 235698464.
  8. ^ "TheoDORE". theodore-qc.sourceforge.io. Retrieved 2021-08-15.
  9. ^ Change History of GAMESS

Further reading

Sunting pranala
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