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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 .
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. [1]
Microsoft Azure Quantum is a public cloud-based quantum computing platform developed by Microsoft, that offers quantum hardware, software, and solutions for developers to build quantum applications. [ 1 ] [ 2 ] It supports variety of quantum hardware architectures from partners including Quantinuum , IonQ , and Atom Computing. [ 3 ]
Quantum computational chemistry is an emerging field that exploits quantum computing to simulate chemical systems. Despite quantum mechanics' foundational role in understanding chemical behaviors, traditional computational approaches face significant challenges, largely due to the complexity and computational intensity of quantum mechanical equations.
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.
Q-Chem can perform a number of general quantum chemistry calculations, such as Hartree–Fock, density functional theory (DFT) including time-dependent DFT (), Møller–Plesset perturbation theory (MP2), coupled cluster (CC), equation-of-motion coupled-cluster (EOM-CC), [10] [11] [12] configuration interaction (CI), algebraic diagrammatic construction (ADC), and other advanced electronic ...
Dirac (named after Paul Dirac; own notation DIRAC) is a relativistic ab initio quantum chemistry program. The full name is Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations, in short PAM DIRAC.
Kersti Hermansson, researches on condensed-matter chemistry including the investigation of chemical bonding and development of quantum chemical methods; Kendall N. Houk (1943–), well known for using the tools of computational chemistry to study organic, organometallic, and biological reactions; Poul Jørgensen (1944–), developer of Dalton
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