Basis set (chemistry)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 in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the orbitals are expanded within the basis set as a linear combination of the basis functions , where the expansion coefficients are given by .
Molecular orbitalIn chemistry, a molecular orbital (ɒrbədl) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms atomic orbital and molecular orbital were introduced by Robert S. Mulliken in 1932 to mean one-electron orbital wave functions. At an elementary level, they are used to describe the region of space in which a function has a significant amplitude.
Covalent bondA covalent bond is a chemical bond that involves the sharing of electrons to form electron pairs between atoms. These electron pairs are known as shared pairs or bonding pairs. The stable balance of attractive and repulsive forces between atoms, when they share electrons, is known as covalent bonding. For many molecules, the sharing of electrons allows each atom to attain the equivalent of a full valence shell, corresponding to a stable electronic configuration. In organic chemistry, covalent bonding is much more common than ionic bonding.
Hartree atomic unitsThe Hartree atomic units are a system of natural units of measurement which is especially convenient for calculations in atomic physics and related scientific fields, such as computational chemistry and atomic spectroscopy. They are named after the physicist Douglas Hartree. Atomic units are often abbreviated "a.u." or "au", not to be confused with the same abbreviation used also for astronomical units, arbitrary units, and absorbance units in other contexts.
Imperial unitsThe imperial system of units, imperial system or imperial units (also known as British Imperial or Exchequer Standards of 1826) is the system of units first defined in the British Weights and Measures Act 1824 and continued to be developed through a series of Weights and Measures Acts and amendments. The imperial system developed from earlier English units as did the related but differing system of customary units of the United States. The imperial units replaced the Winchester Standards, which were in effect from 1588 to 1825.
Unit of measurementA unit of measurement is a definite magnitude of a quantity, defined and adopted by convention or by law, that is used as a standard for measurement of the same kind of quantity. Any other quantity of that kind can be expressed as a multiple of the unit of measurement. For example, a length is a physical quantity. The metre (symbol m) is a unit of length that represents a definite predetermined length. For instance, when referencing "10 metres" (or 10 m), what is actually meant is 10 times the definite predetermined length called "metre".
Wave functionIn quantum physics, a wave function (or wavefunction), represented by the Greek letter Ψ, is a mathematical description of the quantum state of an isolated quantum system. In the Copenhagen interpretation of quantum mechanics, the wave function is a complex-valued probability amplitude; the probabilities for the possible results of the measurements made on a measured system can be derived from the wave function. The most common symbols for a wave function are the Greek letters ψ and Ψ (lower-case and capital psi, respectively).
Gaussian unitsGaussian units constitute a metric system of physical units. This system is the most common of the several electromagnetic unit systems based on cgs (centimetre–gram–second) units. It is also called the Gaussian unit system, Gaussian-cgs units, or often just cgs units. The term "cgs units" is ambiguous and therefore to be avoided if possible: there are several variants of cgs with conflicting definitions of electromagnetic quantities and units. SI units predominate in most fields, and continue to increase in popularity at the expense of Gaussian units.
Intermolecular forceAn intermolecular force (IMF) (or secondary force) is the force that mediates interaction between molecules, including the electromagnetic forces of attraction or repulsion which act between atoms and other types of neighbouring particles, e.g. atoms or ions. Intermolecular forces are weak relative to intramolecular forces – the forces which hold a molecule together. For example, the covalent bond, involving sharing electron pairs between atoms, is much stronger than the forces present between neighboring molecules.
Optimizing compilerIn computing, an optimizing compiler is a compiler that tries to minimize or maximize some attributes of an executable computer program. Common requirements are to minimize a program's execution time, memory footprint, storage size, and power consumption (the last three being popular for portable computers). Compiler optimization is generally implemented using a sequence of optimizing transformations, algorithms which take a program and transform it to produce a semantically equivalent output program that uses fewer resources or executes faster.
