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 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	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] / 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
NESSIE	Free, BSD v2	Fortran	Yes	Yes	Un­known	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	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
PyQuante	Free, BSD	Python	Un­known	Un­known	No	Un­known	Un­known
PySCF	Free, BSD	Python	Yes	Yes	With plugin, GPU4PySCF	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 (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
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	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	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
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	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	Yes	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 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	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

• List of software for Monte Carlo molecular modeling
• Comparison of software for molecular mechanics modeling
• Molecular design software
• Molecule editor
• Molecular modeling on GPUs
• List of software for nanostructures modeling
• Semi-empirical quantum chemistry method
• Computational chemical methods in solid-state physics, with periodic boundary conditions
• Valence bond programs
• Car–Parrinello molecular dynamics
• Community code database from MolSSI

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. 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

• Young, David (2001). Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. New York: John Wiley & Sons. pp. 322–359. ISBN 978-0-471-33368-5.
• "NVIDIA GPU Applications". NVIDIA. Retrieved 9 July 2014.
• "atomistic.software - atomistic simulation engines and their citation trends". GitHub. Retrieved 23 November 2021.