Gaussian-type basis set

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• Basis set (chemistry) — A basis set in chemistry is a set of functions used to create the molecular orbitals, which are expanded as a linear combination of such functions with the weights or coefficients to be determined. Usually these functions are atomic orbitals, in… …   Wikipedia

• Gaussian period — In mathematics, in the area of number theory, a Gaussian period is a certain kind of sum of roots of unity. They permit explicit calculations in cyclotomic fields, in relation both with Galois theory and with harmonic analysis (discrete Fourier… …   Wikipedia

• Dirac delta function — Schematic representation of the Dirac delta function by a line surmounted by an arrow. The height of the arrow is usually used to specify the value of any multiplicative constant, which will give the area under the function. The other convention… …   Wikipedia

• Quantum chemistry composite methods — are ab initio post Hartree Fock methods in computational chemistry that aim for high accuracy by combining the results of several calculations. They combine methods with a high level of theory and a small basis set with methods that employ lower… …   Wikipedia

• Computational chemistry — is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of… …   Wikipedia

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• Hartree-Fock — In computational physics and computational chemistry, the Hartree Fock (HF) method is an approximate method for the determination of the ground state wavefunction and ground state energy of a quantum many body system.The Hartree Fock method… …   Wikipedia

• Greedoid — In combinatorics, a greedoid is a type of set system. It arises from the notion of the matroid, which was originally introduced by Whitney in 1935 to study planar graphs and was later used by Edmonds to characterize a class of optimization… …   Wikipedia

• Méthode composite de chimie quantique — Les méthodes composites de chimie quantique sont des méthodes de chimie numérique dont le but est d obtenir une grande précision par combinaison des résultats de plusieurs calculs. Cette combinaison est constituée à partir de méthodes d un haut… …   Wikipédia en Français

• Molecular orbital — See also: Molecular orbital theory In chemistry, a molecular orbital (or MO) is a mathematical function describing the wave like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such… …   Wikipedia

• Hypervalent molecule — A hypervalent molecule is a molecule that contains one or more main group elements formally bearing more than eight electrons in their valence shells. Phosphorus pentachloride (PCl5), sulfur hexafluoride (SF6), the phosphate (PO43−) ion, chlorine …   Wikipedia