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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.
QuTiP, short for the Quantum Toolbox in Python, is an open-source computational physics software library for simulating quantum systems, particularly open quantum systems. [1] [2] QuTiP allows simulation of Hamiltonians with arbitrary time-dependence, allowing simulation of situations of interest in quantum optics, ion trapping, superconducting circuits and quantum nanomechanical resonators.
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.
High-performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM-MM methods Free open source, Educational Community License version 2.0 NWChem: Protein Local Optimization Program: No Yes Yes Yes Yes No No No No Helix, loop, and side chain optimizing, fast energy minimizing Proprietary: PLOP wiki ...
Visualize and edit biomolecules, extract bound ligands from PDB files for further computational analysis, full molecular mechanics and quantum chemical calculations package with streamlined graphical user interface. UCSF Chimera: XRD SMI EM MD: Free open-source [25] for noncommercial use [26] Python [27] [28] [self-published source?]
qBraid Lab by qBraid [10] is a cloud-based platform for quantum computing. It provides software tools for researchers and developers in quantum, as well as access to quantum hardware. qBraid provides cloud based access to IBM and Amazon Braket devices including IBM, Xanadu, OQC, QuEra, Amazon Braket simulators, Rigetti, and IonQ as of August 2023.
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] and thermochemical recipes including G3(MP2) [6] and T1. [7]
With quantum processor based systems, quantum programming languages help express quantum algorithms using high-level constructs. [1] The field is deeply rooted in the open-source philosophy and as a result most of the quantum software discussed in this article is freely available as open-source software. [2]