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...
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Basis set may refer to: Basis (linear algebra) Basis set (chemistry) This disambiguation page lists articles associated with the title Basis set. If an...
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asset Basis function Basis (linear algebra) Dual basis Orthonormal basis Schauder basis Basis (universal algebra) Basis of a matroid Generating set of an...
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In quantum chemistry, calculations using finite basis sets are susceptible to basis set superposition error (BSSE). As the atoms of interacting molecules...
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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...
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civilizations used technologies that would eventually form the basis of the various branches of chemistry. Examples include the discovery of fire, extracting metals...
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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...
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Linear combination of atomic orbitals (category Physical chemistry)
theories. Quantum chemistry computer programs Hartree–Fock method Basis set (chemistry) Tight binding Holstein–Herring method LCAO @ chemistry.umeche.maine...
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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...
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researchers with their methods and basis sets to have greater confidence in the researchers results. Computational chemistry databases are also used in testing...
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in computational chemistry can be linear combinations of Gaussian functions called Gaussian orbitals (see also basis set (chemistry)). Mathematically...
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Organic chemistry is a subdiscipline within chemistry involving the scientific study of the structure, properties, and reactions of organic compounds...
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Molecular orbital (category Quantum chemistry)
the atomic nuclei (see linear combination of atomic orbitals and basis set (chemistry)). The equation for the coefficients of these linear combinations...
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Natural bond orbital (redirect from Natural orbital (quantum chemistry))
Basis set (chemistry) Weinhold, Frank; Landis, Clark R. (2001). "Natural Bond Orbitals and Extensions of Localized Bonding Concepts" (PDF). Chemistry...
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noninteracting particles, DDFT reduces to the standard diffusion equation. Basis set (chemistry) Dynamical mean field theory Gas in a box Harris functional Helium...
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Elena (2023-07-15). "Adaptive basis sets for practical quantum computing". International Journal of Quantum Chemistry. 123 (14). arXiv:2211.06471. doi:10...
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Love (redirect from Evolutionary basis of love)
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...
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In chemistry, resonance, also called mesomerism, is a way of describing bonding in certain molecules or polyatomic ions by the combination of several...
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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...
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quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert...
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analogue of change of basis. Chirgwin-Coulson weights — application in computational chemistry Although a basis is generally defined as a set of vectors (for...
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Vienna Ab initio Simulation Package (category Computational chemistry software)
pseudopotentials, or the projector augmented wave method, and a plane wave basis set. The basic methodology is density functional theory (DFT), but the code...
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Analytical chemistry studies and uses instruments and methods to separate, identify, and quantify matter. In practice, separation, identification or quantification...
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Orthogonality (section Chemistry and biochemistry)
desired signal using different basis functions. One such scheme is time-division multiple access (TDMA), where the orthogonal basis functions are nonoverlapping...
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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...
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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...
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Cubic harmonic (category Quantum chemistry)
{\displaystyle X_{lc}(\mathbf {r} )} , as a basis set. LCAO and MO calculations in computational chemistry or tight binding calculations in solid-state...
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Materials science (redirect from Materials Chemistry)
Enlightenment, when researchers began to use analytical thinking from chemistry, physics, and engineering to understand ancient, phenomenological observations...
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Biochemistry (redirect from BioChemistry)
or biological chemistry is the study of chemical processes within and relating to living organisms. A sub-discipline of both chemistry and biology, biochemistry...
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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...
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