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 m ...
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
In computational chemistry, post-Hartree–Fock methods are the set of methods developed to improve on the Hartree–Fock (HF), or self-consistent field (SCF) method. They add electron correlation which is a more accurate way of including the repu ...
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
Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using Force field (chemi ...
or
semi-empirical quantum chemistry method
Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where ...
s. 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 sof ...
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