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List of quantum chemistry and solid-state physics software

{{Short description|None}}

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 =

class="sortable wikitable" style="font-size: 90%;"
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{{cite journal | last=Lotrich | first=V. | last2=Flocke | first2=N. | last3=Ponton | first3=M. | last4=Yau | first4=A. D. | last5=Perera | first5=A. | last6=Deumens | first6=E. | last7=Bartlett | first7=R. J. | title=Parallel implementation of electronic structure energy, gradient, and Hessian calculations | journal=The Journal of Chemical Physics | volume=128 | issue=19 | date=5 May 2008 | issn=0021-9606 | doi=10.1063/1.2920482 | page=}}{{Free}}, GPLFortran, C++{{Yes}}{{No}}{{Yes}}{{Unknown}}{{Unknown}}
ADF, Amsterdam Modeling Suite{{proprietary|Commercial}}Fortran{{Unknown}}{{Unknown}}{{Yes}}, CUDA{{Yes}}, HDF5, custom{{Unknown}}
AMPAC{{proprietary|Academic}}{{Unknown}}{{Unknown}}{{Unknown}}{{No}}{{Unknown}}{{Unknown}}
Atomistix ToolKit (QuantumATK){{proprietary|Commercial}}C++, Python{{yes}}{{yes}}{{Yes}}, CUDA{{Yes}}, HDF5, NetCDF{{Yes}}, HDF5
BigDFT{{Free}}, GPLFortran{{Yes}}{{Yes}}{{Yes}}{{Yes}}, HDF5, NetCDF{{Yes}}, HDF5, NetCDF
CADPAC{{proprietary|Academic}}Fortran{{Unknown}}{{Unknown}}{{No}}{{Unknown}}{{Unknown}}
CASINO (QMC){{proprietary|Academic}}Fortran 2003{{Yes}}{{Yes}}{{Yes}}, OpenACC{{No}}{{No}}
CASTEP{{proprietary|Academic, commercial}}Fortran 95, Fortran 2003{{Yes}}{{Yes}}{{No}}{{Unknown}}{{Unknown}}
COLUMBUS{{Free}}, LGPLFortran{{Yes}}{{No}}{{No}}{{No}}{{No}}
CONQUEST{{Free}}, MITFortran 90{{Yes}}{{Yes}}{{No}}{{Unknown}}{{Unknown}}
CP2K{{Free}}, GPLFortran 95{{Yes}}{{Yes}}{{Yes}}, CUDA and OpenCL{{Unknown}}{{Unknown}}
CPMD{{proprietary|Academic}}Fortran{{Yes}}{{Yes}}{{No}}{{Unknown}}{{Unknown}}
CRYSTAL{{proprietary|Academic (UK), Commercial (IT)}}Fortran{{Yes}}{{Yes}}{{No}}{{Unknown}}{{Unknown}}
Dalton{{Free}}, LGPLFortran{{Yes}}{{Yes}}, LSDalton{{No}}{{Unknown}}{{Unknown}}
DIRAC{{Free}}, LGPLFortran 77, Fortran 90, C{{Yes}}{{No}}{{No}}{{Unknown}}{{Unknown}}
DMol3{{proprietary|Commercial}}Fortran 90{{Yes}}{{Unknown}}{{No}}{{Unknown}}{{Unknown}}
FLEUR{{Citation |last1=Wortmann |first1=Daniel |last2=Michalicek |first2=Gregor |last3=Baadji |first3=Nadjib |last4=Betzinger |first4=Markus |last5=Bihlmayer |first5=Gustav |last6=Bröder |first6=Jens |last7=Burnus |first7=Tobias |last8=Enkovaara |first8=Jussi |last9=Freimuth |first9=Frank |last10=Friedrich |first10=Christoph |last11=Gerhorst |first11=Christian-Roman |last12=Granberg Cauchi |first12=Sabastian |last13=Grytsiuk |first13=Uliana |last14=Hanke |first14=Andrea |last15=Hanke |first15=Jan-Philipp |last16=Heide |first16=Marcus |last17=Heinze |first17=Stefan |last18=Hilgers |first18=Robin |last19=Janssen |first19=Henning |last20=Klüppelberg |first20=Daniel Aaaron |last21=Kovacik |first21=Roman |last22=Kurz |first22=Philipp |last23=Lezaic |first23=Marjana |last24=Madsen |first24=Georg K. H. |last25=Mokrousov |first25=Yuriy |last26=Neukirchen |first26=Alexander |last27=Redies |first27=Matthias |last28=Rost |first28=Stefan |last29=Schlipf |first29=Martin |last30=Schindlmayr |first30=Arno |last31=Winkelmann |first31=Miriam |last32=Blügel |first32=Stefan |title=FLEUR |journal=Zenodo |date=3 May 2023 |doi=10.5281/zenodo.7576163 |bibcode=2023zndo...7576163W |url=https://doi.org/10.5281/zenodo.7576163 }}{{Free}}, MITFortran 95{{Yes}}{{Yes}}{{Yes}}, OpenACC, CuBLAS{{Yes}}, HDF5, custom{{Yes}}, HDF5
FHI-aims{{proprietary|Academic, commercial}}Fortran{{Yes}}{{Unknown}}{{Yes}}{{Unknown}}{{Unknown}}
FreeON (formerly MondoSCF){{Free}}, GPLFortran 95{{Unknown}}{{Unknown}}{{No}}{{Unknown}}{{Unknown}}
Firefly (formerly PC GAMESS){{proprietary|Academic}}Fortran, C, Assembly{{Unknown}}{{Unknown}}{{Yes}}{{Unknown}}{{Unknown}}
GAMESS (UK){{proprietary|Academic UK, Commercial}}Fortran{{Unknown}}{{Unknown}}{{Yes}}{{Unknown}}{{Unknown}}
GAMESS (US){{proprietary|Academic}}Fortran{{Yes}}{{Yes}}{{Yes}}{{Unknown}}{{Unknown}}
Gaussian{{proprietary|Commercial}}Fortran{{Unknown}}{{Unknown}}{{Yes}}, CUDA{{Unknown}}{{Unknown}}
Jaguar{{proprietary|Commercial}}Fortran, C{{Unknown}}{{Unknown}}{{No}}{{Unknown}}{{Unknown}}
MADNESS{{Free}}, GPLC++{{Unknown}}{{Unknown}}{{No}}{{Unknown}}{{Unknown}}
MOLCAS / OpenMolcas{{proprietary|Academic, commercial}}{{cite web|title=Order MOLCAS|url=http://www.molcas.org/order.html}} / LGPLFortran, C, C++, Python, Perl{{Yes}}{{Yes}}{{Yes}}{{Yes}}, HDF5{{Unknown}}
MOLPRO{{proprietary|Commercial}}Fortran{{Yes}}{{Yes}}{{Yes}}{{Unknown}}{{Unknown}}
MOPAC{{Free}}, LGPL{{cite web|title=MOPAC has been re-released under the open-source LGPL license|url=http://openmopac.net/Download_MOPAC_Executable_Step2.html}}Fortran{{Unknown}}{{Unknown}}{{Yes}}{{Unknown}}{{Unknown}}
MPQC{{Free}}, LGPLC++{{Yes}}{{Unknown}}{{No}}{{Unknown}}{{Unknown}}
NESSIE{{Free}}, BSD v2Fortran{{Yes}}{{Yes}}{{Unknown}}{{Unknown}}{{Unknown}}
NWChem{{Free}}, ECL v2Fortran 77, C{{Yes}}{{Yes}}{{Yes}}, CUDA{{Unknown}}{{Unknown}}
Octopus{{Free}}, GPLFortran 95, C{{Yes}}{{Yes}}{{Yes}}, CUDA and OpenCL{{Yes}}, NetCDF{{Unknown}}
ONETEP{{proprietary|Academic, Commercial}}Fortran 2003{{Yes}}{{Yes}}{{Yes}}, CUDA{{Yes}}, HDF5{{Unknown}}
OpenAtom{{proprietary|Academic}}Charm++ (C++){{Unknown}}{{Unknown}}{{Yes}}{{Unknown}}{{Unknown}}
OpenMX{{Free}}, GPLC{{Yes}}{{Yes}}{{No}}{{No}}{{No}}
ORCA{{proprietary|Academic, commercial}}C++{{Yes}}{{Unknown}}{{No}}{{Unknown}}{{Unknown}}
PARSEC{{Free}}, GPLFortran{{Yes}}{{Yes}}{{No}}{{Unknown}}{{Unknown}}
PQS{{proprietary|Commercial}}{{Unknown}}{{Unknown}}{{Unknown}}{{No}}{{Unknown}}{{Unknown}}
PSI{{Free}}, LGPL v3C, C++, Python{{No}}{{Yes}}{{some|With plugin}}, [https://www.brianqc.com BrianQC]{{Unknown}}{{Unknown}}
PyQuante{{Free}}, BSDPython{{Unknown}}{{Unknown}}{{No}}{{Unknown}}{{Unknown}}
PySCF{{Free}}, BSDPython{{Yes}}{{Yes}}{{some|With plugin}}, [https://github.com/pyscf/gpu4pyscf GPU4PySCF]{{Unknown}}{{Unknown}}
Qbox{{Free}}, GPLC++{{Yes}}{{Yes}}{{No}}{{Unknown}}{{Unknown}}
Q-Chem{{proprietary|Academic, commercial}}Fortran, C, C++{{Yes}}{{Yes}}{{some|With plugin}}, [https://www.brianqc.com BrianQC]{{Unknown}}{{Unknown}}
Quantum ESPRESSO{{Free}}, GPLFortran{{Yes}}{{Yes}}{{Yes}}, CUDA{{Yes}}, HDF5{{Yes}}, HDF5
RMG{{Free}}, GPLC, C++{{Unknown}}{{Unknown}}{{Yes}}, CUDA{{Unknown}}{{Unknown}}
SAMSON{{Free}}C++, Python{{Unknown}}{{Unknown}}{{No}}{{Unknown}}{{Unknown}}
Scigress{{proprietary|Commercial}}C++, C, Java, Fortran{{Unknown}}{{Unknown}}{{No}}{{Unknown}}{{Unknown}}
SIESTA{{Free}}, GPLFortran 2003{{Yes}}{{Yes}}{{Yes}}{{Yes}}, NetCDF{{Yes}}, NetCDF
Spartan{{proprietary|Commercial}}Fortran, C, C++{{Unknown}}{{Unknown}}{{No}}{{Unknown}}{{Unknown}}
TeraChem{{proprietary|Commercial}}C, CUDA{{Unknown}}{{Unknown}}{{Yes}}, CUDA{{Unknown}}{{Unknown}}
TURBOMOLE{{proprietary|Commercial}}Fortran, C, C++{{Yes}}{{Yes}}{{Yes}}{{Unknown}}{{Unknown}}
VASP{{proprietary|Academic (AT), Commercial}}Fortran{{Yes}}{{Yes}}{{Yes}}{{Yes}}, HDF5{{Unknown}}
WIEN2k{{proprietary|Commercial}}Fortran 90, C{{Yes}}{{Yes}}{{No}}{{No}}{{No}}
Yambo{{Free}}, GPLFortran{{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=

class="sortable wikitable" style="font-size: 90%;"
Package

!Basis || Periodic‡

!MD|| Semi-emp.

!HF || TDHF|| Post-HF

!MP

!MRCI

!CC||DFT || TDDFT

!GWA

ABINITPW{{some|3d}}{{Yes}}{{No}}{{No}}{{Unknown}}{{No}}{{No}}{{No}}{{No}}{{Yes}}{{Yes}}{{Yes}}

Slater-type_orbital

ACES GTO{{No}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Yes}}{{Unknown}}{{No}}{{yes|up to Q}}{{Yes}}{{Unknown}}{{Unknown}}
AMS: ADF, BAND, DFTBSTO, 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}}
BigDFTWavelet{{yes|any}}{{Yes}}{{No}}{{Yes}}{{Unknown}}{{No}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Yes}}{{No}}
CADPACGTO{{No}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Yes}}{{Unknown}}{{No}}{{Yes|up to D}}{{Yes}}{{Unknown}}{{Unknown}}
CASINO (QMC)GTO, PW, Spline, Grid, STO{{yes|any}}{{No}}{{No}}{{No}}{{No}}{{Yes}}{{No}}{{No}}{{No}}{{No}}{{No}}{{No}}
CASTEPPW{{some|3d}}{{Yes}}{{No}}{{Yes}}{{Unknown}}{{No}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Yes}}{{Unknown}}
COLUMBUSGTO{{No}}{{No}}{{No}}{{Yes}}{{No}}{{Yes}}{{No}}{{Yes}}{{No}}{{No}}{{No}}{{No}}
CONQUESTNAO, Spline{{some|3d}}{{Yes}}{{No}}{{Yes}}5{{Unknown}}{{No}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Unknown}}
CP2KHybridGTO, PW{{yes|any}}{{Yes}}{{Yes}}{{Yes}}{{Unknown}}{{Yes}}{{Yes}}{{No}}{{No}}{{Yes}}{{Yes}}{{Yes}}
CPMDPW{{some|3d}}{{Yes}}{{No}}{{Yes}}{{Unknown}}{{No}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Unknown}}
CRYSTALGTO{{yes|any}}{{Yes}}{{No}}{{Yes}}{{Unknown}}{{Yes}}10{{Yes}}{{No}}{{Yes}}{{Yes}}{{No}}{{No}}
DaltonGTO{{No}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Yes}}{{Yes}}{{Yes}}{{Yes|up to (T)}}{{Yes}}{{Unknown}}{{Unknown}}
DIRACGTO{{No}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Yes}}{{Yes}}{{Yes}}{{yes|up to (T)}}{{Yes}}{{Yes}}{{No}}
DMol3NAO{{yes|any}}{{No}}{{No}}{{No}}{{Unknown}}{{No}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Yes}}{{Unknown}}
eTGTO{{No}}{{No}}{{No}}{{Yes}}{{Yes}}{{Yes}}{{No}}{{No}}{{Yes| up to (T)}}{{No}}{{No}}{{No}}
FHI-aimsNAO{{yes|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}}
FLEURFP-(L)APW+lo{{some|2d, 3d}}{{No}}{{No}}{{Yes}}{{No}}{{Yes}}{{No}}{{No}}{{No}}{{Yes}}{{No}}{{Yes}}
FreeON (formerly MondoSCF)GTO{{yes|any}}{{Yes}}{{No}}{{Yes}}{{Unknown}}{{Yes}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Unknown}}
GAMESS (UK)GTO{{No}}{{No}}{{Yes}}{{Yes}}{{Unknown}}{{Yes}}{{Yes}}{{Yes}}{{yes|up to (T)}}{{Yes}}{{No}}{{No}}
GAMESS (US)GTO{{No}}{{Yes}}2{{Yes}}{{Yes}}{{Unknown}}{{Yes}}{{Yes}}{{Yes}}{{yes|up to (T)}}{{Yes}}{{Unknown}}{{Unknown}}
GaussianGTO{{yes|any}}{{Yes}}{{Yes}}{{Yes}}{{Unknown}}{{Yes}}{{Yes}}{{No}}{{yes|up to (T)}}{{Yes}}{{Yes}}{{No}}
JaguarGTO{{No}}{{Yes}}{{No}}11{{Yes}}{{Unknown}}{{Yes}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Unknown}}
MADNESSWavelet{{No}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Yes}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Unknown}}
MOLCASGTO{{No}}{{Yes}}{{Yes}}{{Yes}}{{No}}{{Yes}}{{Yes}}{{Yes}}{{yes|up to (T)}}{{Yes}}{{No}}{{No}}
MOLPROGTO{{No}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Yes}}{{Unknown}}{{Yes}}{{yes|up to (T)}}{{Yes}}{{Unknown}}{{Unknown}}
MOPACMinimal GTO{{yes|any}}{{No}}{{Yes}}{{No}}{{Unknown}}{{No}}{{Unknown}}{{No}}{{No}}{{No}}{{Unknown}}{{Unknown}}
MPQCGTO{{No}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Yes}}{{Yes}}{{No}}{{yes|up to (Q)}}{{Yes}}{{Unknown}}{{Unknown}}
NESSIEFinite Element{{Yes}}{{No}}{{No}}{{Yes}}{{No}}{{No}}{{No}}{{No}}{{No}}{{Yes}}{{Yes}}{{Yes}}
NWChemGTO, PW{{some|Yes (PW), No (GTO)}}{{Yes}}{{No}}{{Yes}}{{Yes}}{{Yes}}{{Yes}}{{No}}{{yes|up to (Q)}}{{Yes}}{{Yes}}{{Unknown}}
OctopusGrid{{yes|any}}{{Yes}}{{No}}{{Yes}}{{Unknown}}{{No}}{{No}}{{No}}{{No}}{{Yes}}{{Yes}}{{Yes}}
ONETEPPW{{some|3d}}{{Yes}}{{No}}{{Yes}}{{Unknown}}{{No}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Unknown}}
OpenAtomPW{{some|3d}}{{Yes}}{{No}}{{No}}{{Unknown}}{{No}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Unknown}}
OpenMXNAO{{yes|any}}{{Yes}}{{No}}{{No}}{{Unknown}}{{No}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Unknown}}
ORCAGTO{{No}}{{Yes}}{{Yes}}{{Yes}}{{Yes}}{{Yes}}{{Yes}}{{Yes}}{{yes|up to (T)}}{{Yes}}{{Yes}}{{No}}
PARSECGrid{{yes|any}}{{Yes}}{{No}}{{Yes}}{{Unknown}}{{No}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Unknown}}
PQS{{Unknown}}{{Unknown}}{{Yes}}{{Yes}}{{Yes}}{{Unknown}}{{Yes}}{{Unknown}}{{No}}{{yes|up to (T)}}{{Yes}}{{Unknown}}{{Unknown}}
PSIGTO{{No}}{{No}}{{No}}{{Yes}}{{Yes}}{{Yes}}{{Yes}}{{Yes}}{{yes|up to (T)}}{{Yes}}{{Yes}}{{Unknown}}
PyQuanteGTO{{No}}{{No}}{{Yes}}{{Yes}}{{Unknown}}{{Yes}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Unknown}}
PySCFGTO{{Yes}}{{No}}{{No}}{{Yes}}{{Yes}}{{Yes}}{{Yes}}{{No}}{{yes|up to (T)}}{{Yes}}{{Yes}}{{Unknown}}
QboxPW{{some|3d}}{{Yes}}{{No}}{{Yes}}{{Unknown}}{{No}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Unknown}}
Q-ChemGTO{{No}}{{Yes}}{{Yes}}{{Yes}}{{Unknown}}{{Yes}}{{Yes}}{{No}}{{yes|up to (T)}}{{Yes}}{{Yes}}{{No}}
Quantum ESPRESSOPW{{some|3d}}{{Yes}}{{No}}{{Yes}}{{Unknown}}{{No}}{{No}}{{No}}{{No}}{{Yes}}{{Yes}}{{Yes}}
RESCUGrid, NAO, PW{{yes|Any}}{{No}}{{No}}{{Yes}}{{No}}{{No}}{{No}}{{No}}{{No}}{{Yes}}{{No}}{{No}}
RMGGrid{{yes|any}}{{Yes}}{{No}}{{No}}{{Unknown}}{{No}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Unknown}}
ScigressGTO{{Yes}}{{Yes}}{{Yes}}{{No}}{{Unknown}}{{No}}{{Unknown}}{{No}}{{No}}{{Yes}}{{Unknown}}{{Unknown}}
SIESTANAO{{some|3d}}12{{Yes}}{{No}}{{No}}{{No}}{{No}}{{No}}{{No}}{{No}}{{Yes}}{{Yes}}{{No}}21
SpartanGTO{{No}}{{Yes}}{{Yes}}{{Yes}}{{Unknown}}{{Yes}}{{Unknown}}{{No}}{{yes|up to (T)}}{{Yes}}{{Unknown}}{{Unknown}}
TURBOMOLEGTO{{Yes}}{{Yes}}{{Yes}}{{Yes}}{{Yes}}{{Yes}}{{Yes}}{{No}}{{yes|up to (T)}}{{Yes}}{{Yes}}{{Yes}}
VASPPW{{some|3d}}{{Yes}}{{No}}{{Yes}}{{Yes}}{{Yes}}{{Yes}}{{No}}{{No}}{{Yes}}{{Yes}}{{Yes}}
WIEN2kFP-(L)APW+lo{{some|3d}}{{Yes}}{{No}}{{Yes}}{{No}}{{No}}{{No}}{{No}}{{No}}{{Yes}}{{No}}{{Yes}}
YamboPW{{some|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 =

class="sortable wikitable" style="font-size: 90%;"
Package || License† || Language

!Input || Output

ezSpectra{{Cite journal|last1=Gozem|first1=Samer|last2=Krylov|first2=Anna I.|date=2021-05-31|title=The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling|journal=WIREs Computational Molecular Science|volume=12 |issue=2 |language=en|doi=10.1002/wcms.1546|s2cid=232154733 |issn=1759-0876|doi-access=free}}{{Cite journal|last1=Alessio|first1=Maristella|last2=Krylov|first2=Anna I.|date=2021-06-30|title=Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties: Theory and Applications to Single-Molecule Magnets|url=https://pubs.acs.org/doe/abs/10.1021/acs.jctc.1c00430|journal=Journal of Chemical Theory and Computation|volume=17|issue=7|pages=4225–4241|doi=10.1021/acs.jctc.1c00430|pmid=34191507 |s2cid=235698464 |issn=1549-9618}}

|Free

|C++

|Interfaces with Q-Chem and other packages

|Franck-Condon factors, photoionization cross-sections, photoelectron angular distributions, magnetic properties

Libwa|Libwfa{{Cite web|title=TheoDORE|url=https://theodore-qc.sourceforge.io/libwfa.html|access-date=2021-08-15|website=theodore-qc.sourceforge.io}}

|Free

|C++

|Interfaces with Q-Chem and MOLCAS

|Natural orbitals, natural transition orbitals, exciton descriptor, density difference, and others

See also

{{Portal|Chemistry}}

{{Columns-list|

}}

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.[http://www.msg.ameslab.gov/gamess/versions.html Change History of GAMESS]

10 Through [http://www.cryscor.unito.it/ CRYSCOR] {{Webarchive|url=https://web.archive.org/web/20191226134924/http://www.cryscor.unito.it/ |date=2019-12-26 }} program.

References

{{Reflist}}

Further reading

  • {{cite book |last= Young |first= David |title= Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems |publisher= John Wiley & Sons |year= 2001 |location= New York |pages= 322–359 |isbn= 978-0-471-33368-5}}
  • {{cite web |url= http://www.nvidia.com/object/gpu-applications.html?mDicS |title= NVIDIA GPU Applications |publisher= NVIDIA |access-date= 9 July 2014}}
  • {{cite web |url=https://atomistic.software/ | title= atomistic.software - atomistic simulation engines and their citation trends |publisher= GitHub |access-date=23 November 2021}}

{{Chemistry software}}

{{DEFAULTSORT:Quantum Chemistry And Solid State Physics Software}}

Category:Density functional theory software

Category:Computational chemistry software

Category:Molecular modelling software

Category:Physics software

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