Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the HartreeFock (HF) and some post-HartreeFock 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.<\/p>\n
The following tables illustrates some of the main capabilities of notable packages:<\/p>\n
Slater-type_orbital<\/p>\n
\"Academic\": academic (no cost) license possible upon request; \"Commercial\": commercially distributed.<\/p>\n
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.<\/p>\n
2 QuanPol is a full spectrum and seamless (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM\/MM package integrated in GAMESS-US.[13] <\/p>\n
10 Through CRYSCOR Archived 2019-12-26 at the Wayback Machine program.<\/p>\n
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See the rest here: <\/p>\n
List of quantum chemistry and solid-state physics software<\/a><\/p>\n","protected":false},"excerpt":{"rendered":" Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the HartreeFock (HF) and some post-HartreeFock methods Continue reading