Multi-configurational self-consistent fieldMulti-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond-breaking situations). It uses a linear combination of configuration state functions (CSF), or configuration determinants, to approximate the exact electronic wavefunction of an atom or molecule.
Alkali metalThe alkali metals consist of the chemical elements lithium (Li), sodium (Na), potassium (K), rubidium (Rb), caesium (Cs), and francium (Fr). Together with hydrogen they constitute group 1, which lies in the s-block of the periodic table. All alkali metals have their outermost electron in an s-orbital: this shared electron configuration results in their having very similar characteristic properties. Indeed, the alkali metals provide the best example of group trends in properties in the periodic table, with elements exhibiting well-characterised homologous behaviour.
Tetrahedral molecular geometryIn a tetrahedral molecular geometry, a central atom is located at the center with four substituents that are located at the corners of a tetrahedron. The bond angles are cos−1(−) = 109.4712206...° ≈ 109.5° when all four substituents are the same, as in methane () as well as its heavier analogues. Methane and other perfectly symmetrical tetrahedral molecules belong to point group Td, but most tetrahedral molecules have lower symmetry. Tetrahedral molecules can be chiral.
5-cellIn geometry, the 5-cell is the convex 4-polytope with Schläfli symbol {3,3,3}. It is a 5-vertex four-dimensional object bounded by five tetrahedral cells. It is also known as a C5, pentachoron, pentatope, pentahedroid, or tetrahedral pyramid. It is the 4-simplex (Coxeter's polytope), the simplest possible convex 4-polytope, and is analogous to the tetrahedron in three dimensions and the triangle in two dimensions. The 5-cell is a 4-dimensional pyramid with a tetrahedral base and four tetrahedral sides.
Studentized residualIn statistics, a studentized residual is the quotient resulting from the division of a residual by an estimate of its standard deviation. It is a form of a Student's t-statistic, with the estimate of error varying between points. This is an important technique in the detection of outliers. It is among several named in honor of William Sealey Gosset, who wrote under the pseudonym Student. Dividing a statistic by a sample standard deviation is called studentizing, in analogy with standardizing and normalizing.
Bent bondIn organic chemistry, a bent bond, also known as a banana bond, is a type of covalent chemical bond with a geometry somewhat reminiscent of a banana. The term itself is a general representation of electron density or configuration resembling a similar "bent" structure within small ring molecules, such as cyclopropane (C3H6) or as a representation of double or triple bonds within a compound that is an alternative to the sigma and pi bond model.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Errors and residualsIn statistics and optimization, errors and residuals are two closely related and easily confused measures of the deviation of an observed value of an element of a statistical sample from its "true value" (not necessarily observable). The error of an observation is the deviation of the observed value from the true value of a quantity of interest (for example, a population mean). The residual is the difference between the observed value and the estimated value of the quantity of interest (for example, a sample mean).
16-cellIn geometry, the 16-cell is the regular convex 4-polytope (four-dimensional analogue of a Platonic solid) with Schläfli symbol {3,3,4}. It is one of the six regular convex 4-polytopes first described by the Swiss mathematician Ludwig Schläfli in the mid-19th century. It is also called C16, hexadecachoron, or hexdecahedroid . It is a part of an infinite family of polytopes, called cross-polytopes or orthoplexes, and is analogous to the octahedron in three dimensions. It is Coxeter's polytope.
600-cellIn geometry, the 600-cell is the convex regular 4-polytope (four-dimensional analogue of a Platonic solid) with Schläfli symbol {3,3,5}. It is also known as the C600, hexacosichoron and hexacosihedroid. It is also called a tetraplex (abbreviated from "tetrahedral complex") and a polytetrahedron, being bounded by tetrahedral cells. The 600-cell's boundary is composed of 600 tetrahedral cells with 20 meeting at each vertex. Together they form 1200 triangular faces, 720 edges, and 120 vertices.
