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† LanguageMPI OpenMPGPU I/O libraries Parallel I/OABINIT , GPL Fortran, CUDA , HDF5, NetCDF , Fortran and HDF5 ACES , GPL Fortran, C++ ADF, Amsterdam Modeling Suite Fortran , CUDA , HDF5, custom AMPAC Atomistix ToolKit (QuantumATK) C++, Python , CUDA, HDF5, NetCDF , HDF5 BigDFT , GPL Fortran , HDF5, NetCDF , HDF5, NetCDF CADPAC Fortran CASINO (QMC) Fortran 2003 , OpenACC CASTEP Fortran 95, Fortran 2003 Yes, OpenACC COLUMBUS , LGPL Fortran CONQUEST , MIT Fortran 90 CP2K , GPL Fortran 95 , CUDA and OpenCL CPMD Fortran CRYSTAL Fortran Dalton , LGPL Fortran , LSDalton DFTK , MIT Julia , CUDA, ROCm , HDF5 DIRAC , LGPL Fortran 77, Fortran 90, C DMol3 Fortran 90 FLEUR , MIT Fortran 95 , OpenACC, CuBLAS, HDF5, custom , HDF5 FHI-aims Fortran FreeON (formerly MondoSCF) , GPL Fortran 95 Firefly (formerly PC GAMESS) Fortran, C, Assembly GAMESS (UK) Fortran GAMESS (US) Fortran Gaussian Fortran , CUDA Jaguar Fortran, C MADNESS , GPL C++ MOLCAS / OpenMolcas / LGPL Fortran, C, C++, Python, Perl , HDF5 MOLPRO Fortran MOPAC , LGPL Fortran MPQC , LGPL C++ NESSIE , BSD v2 Fortran NWChem , ECL v2 Fortran 77, C , CUDA Octopus , GPL Fortran 2008, C, C++ , CUDA and ROCm , NetCDF , custom ONETEP Fortran 2003 , CUDA , HDF5 OpenAtom Charm++ (C++) OpenMX , GPL C ORCA C++ PARSEC , GPL Fortran PQS PSI , LGPL v3 C, C++, Python , BrianQC PySCF , BSD Python , GPU4PySCF Qbox , GPL C++ Q-Chem Fortran, C, C++ , BrianQC QMCPACK , UIUC/NCSA C++ , CUDA, HIP, SYCL , HDF5, XML , HDF5 Quantum ESPRESSO , GPL Fortran , CUDA , HDF5 , HDF5 RMG , GPL C, C++ , CUDA SAMSON C++, Python Scigress C++, C, Java, Fortran SIESTA , GPL Fortran 2003 , NetCDF , NetCDF Spartan Fortran, C, C++ TeraChem C, CUDA , CUDA TURBOMOLE Fortran, C, C++ VASP Fortran , HDF5 WIEN2k Fortran 90, C Yambo , GPL Fortran , CUDA , HDF5, NetCDF , HDF5Package License† LanguageMPI OpenMPGPU I/O libraries Parallel I/O

Quantum chemistry and solid-state physics characteristics

PackageBasis Periodic‡MD Semi-emp. HF TDHF Post-HF MPMRCICCDFT TDDFTGWA ABINIT PW

Slater-type_orbital ACES GTO AMS: ADF, BAND, DFTB STO, NAO AMPAC Atomistix ToolKit (QuantumATK) NAO, EHT, PW BigDFT Wavelet CADPAC GTO CASINO (QMC) GTO, PW, Spline, Grid, STO CASTEP PW COLUMBUS GTO CONQUEST NAO, Spline 5 CP2K HybridGTO, PW CPMD PW CRYSTAL GTO 10 Dalton GTO DFTK PW DIRAC GTO DMol3 NAO eT GTO FHI-aims NAO Firefly (formerly PC GAMESS) GTO FLEUR FP-(L)APW+lo FreeON (formerly MondoSCF) GTO GAMESS (UK) GTO GAMESS (US) GTO 2 Gaussian GTO Jaguar GTO 11 MADNESS Wavelet MOLCAS GTO MOLPRO GTO MOPAC Minimal GTO MPQC GTO MRCC GTO NESSIE Finite Element NWChem GTO, PW Octopus Grid ONETEP PW OpenAtom PW OpenMX NAO ORCA GTO PARSEC Grid PQS PSI GTO PyQuante GTO PySCF GTO Qbox PW Q-Chem GTO Quantum ESPRESSO PW RESCU Grid, NAO, PW RMG Grid Scigress GTO SIESTA NAO 12 21 Spartan GTO TURBOMOLE GTO VASP PW WIEN2k FP-(L)APW+lo Yambo PW PackageBasis Periodic‡MD Semi-emp.HF TDHF Post-HFMPMRCICCDFT TDDFTGWA

Post processing packages in quantum chemistry and solid-state physics

Package License† Language Input OutputezSpectraFreeC++Interfaces with Q-Chem and other packagesFranck-Condon factors, photoionization cross-sections, photoelectron angular distributions, magnetic propertiesLibwfaFreeC++Interfaces with Q-Chem and MOLCASNatural 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 (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESS-US.Change History of GAMESS

10 Through CRYSCOR program.

References

Further reading

External links

Community code database from MolSSI