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 (ATK) 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 Un­known Un­known 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
DIRAC Free, LGPL Fortran 77, Fortran 90, C Yes No No Un­known Un­known
DMol3 Commercial Fortran 90 Yes Un­known No Un­known Un­known
FLEUR[2] 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[3] 14 / LGPL Fortran, C, C++, Python, Perl Yes Yes Yes Yes, HDF5 Un­known
MOLPRO Commercial Fortran Yes Yes Yes Un­known Un­known
MOPAC Free, LGPL[4] Fortran Un­known Un­known Yes Un­known Un­known
MPQC Free, LGPL C++ Yes Un­known No Un­known Un­known
NWChem Free, ECL v2 Fortran 77, C Un­known Un­known Yes, CUDA Un­known Un­known
Octopus Free, GPL Fortran 95, C Yes Yes Yes, CUDA and OpenCL Yes, NetCDF Un­known
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 Un­known Un­known 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
PyQuante Free, BSD Python Un­known Un­known No Un­known Un­known
PySCF Free, BSD Python Un­known Un­known No Un­known Un­known
Qbox Free, GPL C++ Un­known Un­known No Un­known Un­known
Q-Chem Academic, commercial Fortran, C, C++ Yes Yes With plugin, BrianQC Un­known Un­known
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 Yes Yes No Un­known Un­known
VASP Academic (AT), Commercial Fortran Yes Yes Yes Un­known 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 (ATK) NAO, EHT, PW Any9 Yes Yes No Un­known No Un­known No No No Un­known Un­known
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
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 Yes16 No Yes Un­known Un­known
FLEUR FP-(L)APW+lo 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 Yes16 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 Yes17 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
NWChem GTO, PW Yes (PW), No (GTO) Yes No Yes Un­known Yes Un­known No up to (Q) Yes Un­known 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 Un­known Yes Un­known Yes up to (T) Yes Un­known Un­known
PyQuante GTO No No Yes Yes Un­known Yes Un­known No No Yes Un­known Un­known
PySCF GTO Yes No No Yes Un­known Yes Un­known No up to (T) Yes Un­known 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 ESPRESSO6 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 Un­known Yes Yes No No Yes Yes Yes
WIEN2k FP-(L)APW+lo 3d Yes No Yes Un­known No Un­known 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[5][6] Free C++ Interfaces with Q-Chem and other packages Franck-Condon factors, photoionization cross-sections, photoelectron angular distributions, magnetic properties
Libwfa[7] 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 and seamless (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESS-US.[8]

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. ^ 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
  3. ^ "Order MOLCAS".
  4. ^ "MOPAC has been re-released under the open-source LGPL license".
  5. ^ 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.
  6. ^ 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.
  7. ^ "TheoDORE". theodore-qc.sourceforge.io. Retrieved 2021-08-15.
  8. ^ Change History of GAMESS

Further reading

Categories