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 their main capabilities.

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	Free, GPL	Fortran, C++	Un­known	Un­known	Yes	Un­known	Un­known
ACE-Molecule	Free, GPL	C++	Un­known	Un­known	Yes, CUDA	Un­known	Un­known
AMPAC	Academic	Un­known	Un­known	Un­known	No	Un­known	Un­known
ADF	Commercial	Fortran	Un­known	Un­known	Yes	Un­known	Un­known
Atomistix ToolKit (ATK)	Commercial	C++, Python	Un­known	Un­known	No	Un­known	Un­known
BerkeleyGW	Free, GPL	Fortran	Yes	Yes	Yes	Un­known	Un­known
BigDFT	Free, GPL	Fortran	Yes	Yes	Yes	Un­known	Un­known
BrianQC	Commercial	C++, CUDA	Un­known	Un­known	Yes	Un­known	Un­known
CADPAC	Academic	Fortran	Un­known	Un­known	No	Un­known	Un­known
CASINO (QMC)	Academic	Fortran 2003	Un­known	Un­known	No	Un­known	Un­known
CASTEP	Academic, commercial	Fortran 95, Fortran 2003	Yes	Yes	No	Un­known	Un­known
CFOUR	Academic	Fortran, C++	Un­known	Un­known	No	Un­known	Un­known
COLUMBUS	Academic	Fortran	Un­known	Un­known	No	Un­known	Un­known
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	Un­known	Un­known	No	Un­known	Un­known
CRYSTAL	Academic (UK), Commercial (IT)	Fortran	Un­known	Un­known	No	Un­known	Un­known
DACAPO	Free, GPL	Fortran	Un­known	Un­known	No	Un­known	Un­known
Dalton	Free, LGPL	Fortran	Yes	Yes, LSDalton	No	Un­known	Un­known
deMon2k	Academic, commercial	Fortran	Un­known	Un­known	No	Un­known	Un­known
DFTB+	Free, LGPL	Fortran, C, Python	Yes	Yes	Yes, MAGMA	Un­known	Un­known
DFTK	Free, MIT	Julia	Yes	Yes	No	Yes, HDF5	No
DFT++ (succeeded by JDFTx)	Free, GPL	C++	Un­known	Un­known	No	Un­known	Un­known
DIRAC	Academic	Fortran 77, Fortran 90, C	Yes	No	No	Un­known	Un­known
DMol3	Commercial	Fortran 90	Un­known	Un­known	No	Un­known	Un­known
ELK	Free, GPL	Fortran 95	Yes	Yes	No	Un­known	Un­known
Empire	Academic, commercial	Fortran	Un­known	Un­known	No	Un­known	Un­known
EPW6	Free, GPL	Fortran	Un­known	Un­known	No	Un­known	Un­known
ErgoSCF	Free, GPL	C++	Un­known	Un­known	No	Un­known	Un­known
ERKALE	Free, GPL	C++	Un­known	Un­known	No	Un­known	Un­known
Exabyte.io	Cloud, Free Tier	Python	Un­known	Un­known	Yes	Un­known	Un­known
EXCITING	Free, GPL	Fortran 95	Yes	Yes	No	Un­known	Un­known
EXP-T	Free, LGPL	C, Fortran 90	Un­known	Un­known	Yes, CUDA	Un­known	Un­known
FLEUR	Free, MIT	Fortran 95	Yes	Yes	Yes	Un­known	Un­known
FHI-aims	Academic, commercial	Fortran	Yes	Un­known	Yes	Un­known	Un­known
FPLO13	Commercial	Fortran 95, C++, Perl	Un­known	Un­known	No	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	Un­known	Un­known	Yes	Un­known	Un­known
Gaussian	Commercial	Fortran	Un­known	Un­known	Yes, CUDA	Un­known	Un­known
GPAW	Free, GPL	Python, C	Un­known	Un­known	Yes	Un­known	Un­known
HiLAPW	Un­known	Un­known	Un­known	Un­known	No	Un­known	Un­known
HelFEM	Free, GPL	C++	Un­known	Un­known	No	Un­known	Un­known
HORTON	Free, GPL	Python, C++	Un­known	Un­known	No	Un­known	Un­known
HyperChem	Commercial	C++	Un­known	Un­known	No	Un­known	Un­known
Jaguar	Commercial	Fortran, C	Un­known	Un­known	No	Un­known	Un­known
JDFTx	Free, GPL	C++	Un­known	Un­known	Yes, CUDA	Un­known	Un­known
LOWDIN	Academic	Fortran 95, 03	Un­known	Un­known	No	Un­known	Un­known
MADNESS	Free, GPL	C++	Un­known	Un­known	No	Un­known	Un­known
Maple Quantum Chemistry Package	Commercial	Maple, C, Fortran, Python	Un­known	Un­known	No	Un­known	Un­known
MISSTEP	Free, GPL	C++	Un­known	Un­known	No	Un­known	Un­known
MOLCAS	Academic, commercial[1] ^14	Fortran, C, C++, Python, Perl	Un­known	Un­known	Yes	Un­known	Un­known
OpenMOLCAS	Free,^14 LGPL	Fortran, C, C++, Python, Perl	Un­known	Un­known	Yes	Un­known	Un­known
MolDS	Free, GPL	C++	Un­known	Un­known	No	Un­known	Un­known
MOLGW	Free, GPL	Fortran	Un­known	Un­known	No	Un­known	Un­known
MOLPRO	Commercial	Fortran	Yes	Yes	Yes	Un­known	Un­known
MONSTERGAUSS	Free	Fortran	Un­known	Un­known	No	Un­known	Un­known
MOPAC	Academic, commercial	Fortran	Un­known	Un­known	Yes	Un­known	Un­known
MPQC	Free, LGPL	C++	Un­known	Un­known	No	Un­known	Un­known
MRCC	Academic	Fortran	Un­known	Un­known	No	Un­known	Un­known
NRLMOL	Un­known	Fortran	Un­known	Un­known	No	Un­known	Un­known
NTChem	Un­known	Un­known	Un­known	Un­known	No	Un­known	Un­known
NWChem	Free, ECL v2	Fortran 77, C	Un­known	Un­known	Yes, CUDA	Un­known	Un­known
Octopus	Free, GPL	Fortran 95, C	Un­known	Un­known	Yes, CUDA and OpenCL	Un­known	Un­known
ONETEP	Academic (UK), Commercial	Fortran 2003	Yes	Yes	Yes, CUDA	Yes, HDF5	Un­known
OpenAtom	Academic	Charm++ (C++)	Un­known	Un­known	Yes	Un­known	Un­known
OpenMx	Free, GPL	C	Un­known	Un­known	No	Un­known	Un­known
ORCA	Academic, commercial	C++	Un­known	Un­known	No	Un­known	Un­known
PARSEC	Free, GPL	Fortran	Un­known	Un­known	No	Un­known	Un­known
phase0	Free, GPL		Un­known	Un­known	No	Un­known	Un­known
PLATO	Academic	Un­known	Un­known	Un­known	No	Un­known	Un­known
PQS	Commercial	Un­known	Un­known	Un­known	No	Un­known	Un­known
Priroda (see also [1])	Academic	C	Un­known	Un­known	No	Un­known	Un­known
PSI	Free, GPL	C, C++, Python	Un­known	Un­known	No	Un­known	Un­known
PUPIL	Free, GPL	Fortran, C	Un­known	Un­known	Yes	Un­known	Un­known
PWmat	Commercial	Fortran	Un­known	Un­known	Yes	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++	Un­known	Un­known	Yes	Un­known	Un­known
QMCPACK (QMC)	Free, U. Illinois Open Source	C++	Yes	Yes	Yes, CUDA	Yes, HDF5	Yes, HDF5
Quantemol-N	Academic, commercial	Fortran, Java	Un­known	Un­known	No	Un­known	Un­known
Quantemol-EC	Academic, commercial	Fortran, Python	Partial	Yes	No	Un­known	No
QSite	Un­known	Un­known	Un­known	Un­known	No	Un­known	Un­known
Quantum ESPRESSO6	Free, GPL	Fortran	Yes	Yes	Yes, CUDA	Yes, HDF5	Yes, HDF5
RMG	Free, GPL	C, C++	Un­known	Un­known	Yes, CUDA	Un­known	Un­known
RSPt	Academic	Fortran, C	Un­known	Un­known	Yes	Un­known	Un­known
SAMSON	Free	C++, Python	Un­known	Un­known	No	Un­known	Un­known
Scigress	Commercial	C++, C, Java, Fortran	Un­known	Un­known	No	Un­known	Un­known
Siam Quantum	Free, GPL	C	Un­known	Un­known	No	Un­known	Un­known
SIESTA	Free, GPL	Fortran	Yes	Yes	Yes	Yes, NetCDF	Un­known
Spartan	Commercial	Fortran, C, C++	Un­known	Un­known	No	Un­known	Un­known
SPHInX	Free, Apache License	C++	Un­known	Un­known	No	Un­known	Un­known
TB-LMTO	Academic	Fortran	Un­known	Un­known	No	Un­known	Un­known
TeraChem 8	Commercial	C, CUDA	Un­known	Un­known	Yes	Un­known	Un­known
TURBOMOLE	Commercial	Fortran	Yes	Yes	No	Un­known	Un­known
VASP	Academic (AT), Commercial	Fortran	Yes	Yes	Yes	Un­known	Un­known
VOTCA-XTP	Free, Apache License	C++	Un­known	Un­known	Yes	Un­known	Un­known
WIEN2k	Commercial	Fortran, C	Yes	Yes	No	Un­known	Un­known
xtb	Academic	Fortran	Un­known	Un­known	No	Un­known	Un­known
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
ACES	GTO	No	No	No	Yes	Un­known	Yes	Un­known	No	up to Q	Yes	Un­known	Un­known
ACE-Molecule	Grid, Lagrange function(Sinc)	any15	No	Yes	Yes	Un­known	Yes	Un­known	No	No	Yes	Un­known	Un­known
AMPAC	Un­known	Un­known	No	Yes	No	Un­known	No	Un­known	No	No	No	Un­known	Un­known
ADF	STO	No	Yes	Yes4	Yes	Un­known	Yes	Yes	No	No	Yes	Yes	Yes
Atomistix ToolKit (ATK)	NAO, EHT, PW	Any9	Yes	Yes	No	Un­known	No	Un­known	No	No	No	Un­known	Un­known
BerkeleyGW	PW	3d	No	No	No	Un­known	Yes20	No	No	No	No	No	Yes
BigDFT	Wavelet	any	Yes	No	Yes	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
BrianQC	GTO	No	Yes	No	Yes	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
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	Un­known	Yes	Un­known	No	No	No	Un­known	Un­known
CASTEP	PW	3d	Yes	No	Yes5	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
CFOUR	GTO	No	No	No	Yes	Un­known	Yes	Un­known	No	up to Q	No	Un­known	Un­known
COLUMBUS	GTO	No	No	No	Yes	Un­known	Yes	Un­known	Yes	No	No	Un­known	Un­known
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	No	Yes	Yes	No
DACAPO	PW	3d	Yes	No	No	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
Dalton	GTO	No	No	No	Yes	Un­known	Yes	Un­known	Yes	up to (T)	Yes	Un­known	Un­known
deMon2k	GTO	No	Yes	No	No	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
DFTB+	NAO, STO	any	Yes	Yes	No	Un­known	No	Un­known	No	No	No	Un­known	Un­known
DFTK	PW	any	No	No	No	No	No	No	No	No	Yes	No	No
DFT++ (succeeded by JDFTx)	PW, Wavelet	3d	Yes	No	No	Un­known	No	Un­known	No	No	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	Un­known	Un­known
ELK	FP-LAPW	3d	No	No	Yes	Un­known	No	No	No	No	Yes	Yes	Yes
Empire	MinimalSTO	any	No	Yes	No	Un­known	No	Un­known	No	No	No	Un­known	Un­known
EPW6	PW	3d	No	No	No	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
ErgoSCF	GTO	No	No	No	Yes	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
ERKALE	GTO	No	No	No	Yes	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
Exabyte.io	PW	3d	Yes	No	No	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
EXCITING	FP-LAPW	3d	No	No	Yes	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
EXP-T	GTO	No	No	No	No	Un­known	Yes	Un­known	No	MRCC, up to (T)	No	Un­known	Un­known
FLEUR	FP-(L)APW+lo	3d	No	No	Yes	Un­known	Yes	Un­known	No	No	Yes	Un­known	Un­known
FHI-aims	NAO	any	Yes	No	Yes	Un­known	Yes	Yes	No	No	Yes	Un­known	Yes
FPLO13	LO+minimum-basis, NAO	any	No	No	No	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
FreeON (formerly MondoSCF)	GTO	any	Yes	No	Yes	Un­known	Yes	Un­known	No	No	Yes	Un­known	Un­known
Firefly (formerly PC GAMESS)	GTO	No	Yes	Yes	Yes	Un­known	Yes	Un­known	Yes16	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
GPAW	Grid, NAO, PW	any	Yes	No	Yes5	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
HiLAPW	FLAPW	3d	No	No	No	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
HelFEM	Finite elements	No	No	No	Yes	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
HORTON	GTO	No	No	No	Yes	Un­known	Yes	Un­known	No	No	Yes	Un­known	Un­known
HyperChem	STO, GTO	Yes	Yes	Yes	Yes	Un­known	Yes	Un­known	No	No	Yes	Un­known	Un­known
Jaguar	GTO	No	Yes	No11	Yes	Un­known	Yes	Un­known	No	No	Yes	Un­known	Un­known
JDFTx	PW	3d	No	No	Yes	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
LOWDIN	GTO	No	Yes	No	Yes	Un­known	Yes	Un­known	No	No	Yes	Un­known	Un­known
MADNESS	Wavelet	No	No	No	Yes	Un­known	Yes	Un­known	No	No	Yes	Un­known	Un­known
Maple Quantum Chemistry Package	GTO	No	No	No	Yes	Un­known	Yes	Un­known	No	up to (T)	Yes	Un­known	Un­known
MISSTEP	PW	No	No	No	No	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
MOLCAS	GTO	No	Yes	Yes	Yes	Un­known	Yes	Yes	Yes	up to (T)	Yes	No	No
OpenMOLCAS	GTO	No	Yes	Yes	Yes	Un­known	Yes	Un­known	Yes	up to (T)	Yes	Un­known	Un­known
MolDS	STO, GTO	No	No	Yes	No	Un­known	No	Un­known	No	No	No	Un­known	Un­known
MOLGW	GTO	No	No	No	Yes	Un­known	Yes	Yes	No	No	Yes	Un­known	Yes
MOLPRO	GTO	No	No	No	Yes	Un­known	Yes	Un­known	Yes17	up to (T)	Yes	Un­known	Un­known
MONSTERGAUSS	GTO	No	No	No	Yes	Un­known	Yes	Un­known	No	No	No	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	Un­known	No	up to (Q)	Yes	Un­known	Un­known
MRCC	GTO	No	Yes	No	Yes	Un­known	Yes	Un­known	Yes	anyorder	Yes	Un­known	Un­known
NRLMOL	GTO	No	No	No	No	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
NTChem	GTO	No	No	No	Yes	Un­known	Yes	Un­known	No	Yes	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	Un­known	No	No	Yes	Un­known	Un­known
ONETEP	PW	3d	Yes	No	Yes5	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	Un­known	Yes	Yes	Yes19	up to (T)	Yes	Yes	No
PARSEC	Grid	any	Yes	No	Yes	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
phase0	PW[2]	Un­known	Un­known		Yes	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
PLATO	NAO	any	Yes	No	No	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
PQS	Un­known	Un­known	Yes	Yes	Yes	Un­known	Yes	Un­known	No	up to (T)	Yes	Un­known	Un­known
Priroda (see also [1])	GTO	No	No	Yes	Yes	Un­known	Yes	Un­known	No	up to (D)	Yes	Un­known	Un­known
PSI	GTO	No	No	No	Yes	Un­known	Yes	Un­known	Yes	up to (T)	Yes	Un­known	Un­known
PUPIL	GTO, PW	any	Yes	Yes	Yes	Un­known	Yes	Un­known	No	No	Yes	Un­known	Un­known
PWmat	PW	3d	Yes	No	Yes	Un­known	Yes	Un­known	No	No	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	Un­known	No	up to (T)	Yes	Un­known	Un­known
QMCPACK (QMC)	GTO, PW, Spline, Grid, STO	any	No	No	Yes	Un­known	Yes	Un­known	Yes18	No	No	Un­known	Un­known
Quantemol-N	GTO	No	Yes	Yes	Yes	Un­known	Yes	Un­known	No	No	No	Un­known	Un­known
Quantemol-EC	GTO	No	Yes	Yes	Yes	Un­known	Yes	Un­known	No	No	No	Un­known	Un­known
QSite	GTO	No	Yes	No11	Yes	Un­known	Yes	Un­known	No	No	Yes	Un­known	Un­known
Quantum ESPRESSO6	PW	3d	Yes	No	Yes	Un­known	No	No	No	No	Yes	Yes	Yes
RMG	Grid	any	Yes	No	No	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
RSPt	FP-LMTO	3d	No	No	No	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
SAMSON	Multiple	No	Yes	Yes	No	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
Scigress	GTO	Yes	Yes	Yes	No	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
Siam Quantum	GTO	No	Yes	No	Yes	Un­known	Yes	Un­known	No	No	Yes	Un­known	Un­known
SIESTA	NAO	3d12	Yes	No	No	Un­known	No	No	No	No	Yes	Yes	No
Spartan	GTO	No	Yes	Yes	Yes	Un­known	Yes	Un­known	No	up to (T)	Yes	Un­known	Un­known
SPHInX	PW	3d	No	No	No	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
TB-LMTO	LMTO	3d	No	No	No	Un­known	No	Un­known	No	No	Yes	Un­known	Un­known
TeraChem 8	GTO	No	Yes	No	Yes	Un­known	Yes	Un­known	No	No	Yes	Un­known	Un­known
TURBOMOLE	GTO	Yes	Yes	Yes	Yes	Un­known	Yes	Un­known	No	up to (T)	Yes	Un­known	Yes
VASP	PW	3d	Yes	No	Yes	Un­known	Yes	Yes	No	No	Yes	Yes	Yes
VOTCA-XTP	GTO	No	Yes	No	Yes	Un­known	Yes	Un­known	No	No	Yes	Un­known	Un­known
WIEN2k	FP-(L)APW+lo	3d	Yes	No	Yes	Un­known	No	Un­known	No	No	Yes	No	Yes
xtb	Minimal GTO	3d	No	Yes	No	Un­known	No	Un­known	No	No	No	Un­known	Un­known
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
wannier90	Free, GPL	Fortran	interfaces with many solid-state DFT packages	Maximally localised Wannier functions, density of states, Berry-phase properties, transport properties
Bader Charge Analysis	Free	Fortran	interfaces with VASP	Grid based partitioning in Atoms in Molecules
LOBSTER	Academic		interfaces with VASP, abinit, Quantum Espresso	Crystal Orbital Hamilton Populations
DGrid	Free	C++	interfaces with ADF, FHI-aims, GAMESS, Gaussian, Molpro, Molcas, Turbomole	Evaluates properties on a grid to analyze chemical bonding
molden2AIM	MIT	Fortran	Convert from ORCA, CFOUR, MOLPRO, MOLCAS, PSI4, ... to AIM format	Converts to AIM and NBO formats

Further programs

• AIMPRO
• Ascalaph Designer
• PWPAW, Atompaw
• Deneb
• Fireball
• FSatom
• MAPS
• Newton-X
• NRLMOL
• ParaGauss
• PARATEC
• Petot
• QMCPACK
• Socorro
• S/PHI/nX
• SPR-KKR

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 methods
• Computational chemical methods in solid state physics, with periodic boundary conditions
• Valence bond programs
• Car–Parrinello molecular dynamics

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.

¹ The CAMPOS project(which includes Dacapo) states that all code is GPL. The Dacapo distribution contains no 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.[2]

³ Through Ascalaph

⁴ Through interface to MOPAC

⁵ Using exact exchange DFT

⁶ Distributed as PWSCF, until version 2.0.4 (2004)

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.

¹² SIESTA also contains finite-bias NEGF electron transport calculations with open boundary conditions using TranSIESTA.

¹³ FPLO has fully relativistic calculation.

¹⁴ In September 2017, large part of MOLCAS was released under LGPL.

¹⁵ Gamma point only.

¹⁶ Supports MRCI calculations only in the FOCI (first order CI) and SOCI (second order CI) variants.

¹⁷ Supports MRCI calculations only in internally-contracted forms (two variants are possible).

¹⁸ Supports MRCI-type calculations though general selected-CI.

¹⁹ Supports both full, uncontracted MRCI and contracted MRCI using two contraction schemes.

²⁰ BerkeleyGW and Yambo are two many-body perturbation theory codes for excited states, using the GW method and the GW plus Bethe-Salpeter equation (GW-BSE) method to solve respectively for quasiparticle excitations and optical properties of materials.

References

1. "Order MOLCAS".
2. 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.
• "Major codes in electronic-structure theory, quantum chemistry, and molecular-dynamics - Nomad repository". NOMAD. Retrieved 19 November 2017.