In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function...

Basis set may refer to: Basis (linear algebra) Basis set (chemistry) This disambiguation page lists articles associated with the title Basis set. If an...

asset Basis function Basis (linear algebra) Dual basis Orthonormal basis Schauder basis Basis (universal algebra) Basis of a matroid Generating set of an...

In quantum chemistry, calculations using finite basis sets are susceptible to basis set superposition error (BSSE). As the atoms of interacting molecules...

STO-nG basis sets are minimal basis sets, where n {\displaystyle n} primitive Gaussian orbitals are fitted to a single Slater-type orbital (STO). n {\displaystyle...

civilizations used technologies that would eventually form the basis of the various branches of chemistry. Examples include the discovery of fire, extracting metals...

a high level of theory and a small basis set with methods that employ lower levels of theory with larger basis sets. They are commonly used to calculate...

theories. Quantum chemistry computer programs Hartree–Fock method Basis set (chemistry) Tight binding Holstein–Herring method LCAO @ chemistry.umeche.maine...

Chemistry is the scientific study of the properties and behavior of matter. It is a physical science within the natural sciences that studies the chemical...

researchers with their methods and basis sets to have greater confidence in the researchers results. Computational chemistry databases are also used in testing...

in computational chemistry can be linear combinations of Gaussian functions called Gaussian orbitals (see also basis set (chemistry)). Mathematically...

Organic chemistry is a subdiscipline within chemistry involving the scientific study of the structure, properties, and reactions of organic compounds...

the atomic nuclei (see linear combination of atomic orbitals and basis set (chemistry)). The equation for the coefficients of these linear combinations...

Basis set (chemistry) Weinhold, Frank; Landis, Clark R. (2001). "Natural Bond Orbitals and Extensions of Localized Bonding Concepts" (PDF). Chemistry...

noninteracting particles, DDFT reduces to the standard diffusion equation. Basis set (chemistry) Dynamical mean field theory Gas in a box Harris functional Helium...

Elena (2023-07-15). "Adaptive basis sets for practical quantum computing". International Journal of Quantum Chemistry. 123 (14). arXiv:2211.06471. doi:10...

Retrieved 24 August 2023. Fisher, Helen (2004). Why We Love: the nature and chemistry of romantic love. Henry Holt & Co. ISBN 978-0805069136. Catron, Adrian...

In chemistry, resonance, also called mesomerism, is a way of describing bonding in certain molecules or polyatomic ions by the combination of several...

In chemistry, a radical, also known as a free radical, is an atom, molecule, or ion that has at least one unpaired valence electron. With some exceptions...

quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert...

analogue of change of basis. Chirgwin-Coulson weights — application in computational chemistry Although a basis is generally defined as a set of vectors (for...

pseudopotentials, or the projector augmented wave method, and a plane wave basis set. The basic methodology is density functional theory (DFT), but the code...

Analytical chemistry studies and uses instruments and methods to separate, identify, and quantify matter. In practice, separation, identification or quantification...

desired signal using different basis functions. One such scheme is time-division multiple access (TDMA), where the orthogonal basis functions are nonoverlapping...

Prize for Chemistry. Nuclear fission was the basis for nuclear reactors and nuclear weapons. Hahn is referred to as the father of nuclear chemistry and godfather...

cycle basis of an undirected graph is a set of simple cycles that forms a basis of the cycle space of the graph. That is, it is a minimal set of cycles...

{\displaystyle X_{lc}(\mathbf {r} )} , as a basis set. LCAO and MO calculations in computational chemistry or tight binding calculations in solid-state...

the first to argue that experiment should form the basis of all theory, a common practice in chemistry today. He also expounded on a rudimentary atomic...

Enlightenment, when researchers began to use analytical thinking from chemistry, physics, and engineering to understand ancient, phenomenological observations...

or biological chemistry is the study of chemical processes within and relating to living organisms. A sub-discipline of both chemistry and biology, biochemistry...