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 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. 10 Through CRYSCOR Archived 2019-12-26 at the Wayback Machine program.

== References ==

== Further reading == Young, David (2001). Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. New York: John Wiley & Sons. pp. 322–359. ISBN 978-0-471-33368-5. "NVIDIA GPU Applications". NVIDIA. Retrieved 9 July 2014. "atomistic.software - atomistic simulation engines and their citation trends". GitHub. Retrieved 23 November 2021.

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Category

Computational Physics - Physics