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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 software contains a set of interactive instruments that allows the user to design nanosystems, to set up and execute numerical calculations, and to visualize the results. Samples such as molecules , nanotubes , crystalline systems , and two-probe systems (i.e. a nanostructure coupled to two electrodes) are built with a few mouse clicks.
CP2K is a freely available quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker ...
Qiskit (Quantum Information Software Kit) is an open-source software development kit (SDK) for working with quantum Computers at the level of circuits, pulses, and algorithms. It provides tools for creating and manipulating quantum programs and running them on prototype quantum devices on IBM Quantum Platform or on simulators on a local computer.
QuantumATK (formerly Atomistix ToolKit or ATK) is a commercial software for atomic-scale modeling and simulation of nanosystems. The software was originally developed by Atomistix A/S, and was later acquired by QuantumWise following the Atomistix bankruptcy. [1] QuantumWise was then acquired by Synopsys in 2017. [2]
Dalton (named after John Dalton) is an ab initio quantum chemistry computer program suite, consisting of the Dalton and LSDalton programs. [2] The Dalton suite is capable of calculating various molecular properties using the Hartree–Fock, MP2, MCSCF and coupled cluster theories.
PQS is a general purpose quantum chemistry program. Its roots go back to the first ab initio gradient program developed in Professor Peter Pulay's group but now it is developed and distributed commercially by Parallel Quantum Solutions. There is a reduction in cost for academic users and a site license.