Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
Spartan (chemistry software)Spartan is a molecular modelling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Quantum chemistry calculations in Spartan are powered by Q-Chem. Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules.
OxohalideIn chemistry, molecular oxohalides (oxyhalides) are a group of chemical compounds in which both oxygen and halogen atoms are attached to another chemical element A in a single molecule. They have the general formula , where X is a halogen. Known oxohalides have fluorine (F), chlorine (Cl), bromine (Br), and/or iodine (I) in their molecules. The element A may be a main group element, a transition element, a rare earth element or an actinide.
Gaussian (software)Gaussian ˈgaʊsiən is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. It has been continuously updated since then. The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to using Slater-type orbitals, a choice made to improve performance on the limited computing capacities of then-current computer hardware for Hartree–Fock calculations.
GemstoneA gemstone (also called a fine gem, jewel, precious stone, semiprecious stone, or simply gem) is a piece of mineral crystal which, in cut and polished form, is used to make jewelry or other adornments. However, certain rocks (such as lapis lazuli, opal, and obsidian) and occasionally organic materials that are not minerals (such as amber, jet, and pearl) are also used for jewelry and are therefore often considered to be gemstones as well.
Control characterIn computing and telecommunication, a control character or non-printing character (NPC) is a code point in a character set that does not represent a written character or symbol. They are used as in-band signaling to cause effects other than the addition of a symbol to the text. All other characters are mainly graphic characters, also known as printing characters (or printable characters), except perhaps for "space" characters. In the ASCII standard there are 33 control characters, such as code 7, , which rings a terminal bell.
Character (computing)In computer and machine-based telecommunications terminology, a character is a unit of information that roughly corresponds to a grapheme, grapheme-like unit, or symbol, such as in an alphabet or syllabary in the written form of a natural language. Examples of characters include letters, numerical digits, common punctuation marks (such as "." or "-"), and whitespace. The concept also includes control characters, which do not correspond to visible symbols but rather to instructions to format or process the text.
