Quantum chemistry computer programs are used in
computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of mo ...
to implement the methods of
quantum chemistry
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions ...
. Most include the
Hartree–Fock (HF) and some
post-Hartree–Fock methods. They may also include
density functional theory
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...
(DFT),
molecular mechanics or
semi-empirical quantum chemistry methods. The programs include both
open source
Open source is source code that is made freely available for possible modification and redistribution. Products include permission to use the source code, design documents, or content of the product. The open-source model is a decentralized so ...
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
Quantum chemistry and solid-state physics characteristics
Post processing packages in quantum chemistry and solid-state physics
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 and seamless (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESS-US.
Change History of GAMESS
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10 Throug
CRYSCOR
program.
References
Further reading
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{{DEFAULTSORT:Quantum Chemistry And Solid State Physics Software
Density functional theory software
Computational chemistry software
Molecular modelling software
Physics software
Lists of software