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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 ]
List of quantum chemistry and solid-state physics software. 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 ...
Q-Chem is a general-purpose electronic structure package [1][2][3][4] featuring a variety of established and new methods implemented using innovative algorithms that enable fast calculations of large systems on various computer architectures, from laptops and regular lab workstations to midsize clusters, HPCC, and cloud computing using density ...
MOPAC is a computational chemistry software package that implements a variety of semi-empirical quantum chemistry methods based on the neglect of diatomic differential overlap (NDDO) approximation and fit primarily for gas-phase thermochemistry. [1] Modern versions of MOPAC support 83 elements of the periodic table (H-La, Lu-Bi as atoms, [2] Ce ...
GAMESS (US) General Atomic and Molecular Electronic Structure System (GAMESS (US)) is computer software for computational chemistry. [1][2][3][4][5] The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. [6] In 1981, the code base split into GAMESS (US) and GAMESS (UK) variants, which now ...
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.
Important applications of quantum theory include quantum chemistry, quantum optics, quantum computing, superconducting magnets, light-emitting diodes, the optical amplifier and the laser, the transistor and semiconductors such as the microprocessor, medical and research imaging such as magnetic resonance imaging and electron microscopy. [ 4 ]
Website. matter.toronto.edu. Alán Aspuru-Guzik is a professor of chemistry, computer science, chemical engineering and materials science at the University of Toronto. [ 1 ] His research group, the matter lab, studies quantum chemistry, AI for chemical and materials discovery, quantum computing and self-driving chemical. [ 2 ]