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

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.