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.
The following table illustrates the capabilities of the most versatile software packages that show an entry in two or more columns of the table.
† "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.
1 The CAMPOS project (which includes Dacapo) states that all code is GPL. The Dacapo distribution contains no license information.
2 QuanPol is a full spectrum and seamless (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESS-US.
3 Through Ascalaph
4 Through interface to MOPAC
5 Using exact exchange DFT
6 Distributed with Quantum ESPRESSO
7 Web service integrating MPQC.
8 TeraChem is the first fully GPU-accelerated quantum chemistry software.
9 Atomistix ToolKit also contains finite-bias NEGF electron transport calculations with open boundary conditions.
10 Through CRYSCOR program.
11 However, available in the Schrödinger Suite.
12 SIESTA also contains finite-bias NEGF electron transport calculations with open boundary conditions using TranSIESTA.
13 FPLO has fully relativistic calculation.