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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 ...
The distance of the surface from the origin indicates the absolute value of in angular direction . In mathematics and physical science, spherical harmonics are special functions defined on the surface of a sphere. They are often employed in solving partial differential equations in many scientific fields.
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 ...
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.
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 ...
Ab initio quantum chemistry methods attempt to solve the electronic Schrödinger equation given the positions of the nuclei and the number of electrons in order to yield useful information such as electron densities, energies and other properties of the system. The ability to run these calculations has enabled theoretical chemists to solve a ...