Hartree–Fock methodIn computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state. The Hartree–Fock method often assumes that the exact N-body wave function of the system can be approximated by a single Slater determinant (in the case where the particles are fermions) or by a single permanent (in the case of bosons) of N spin-orbitals.
Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
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.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
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.
Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
Configuration interactionConfiguration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination of Slater determinants used for the wave function. In terms of a specification of orbital occupation (for instance, (1s)2(2s)2(2p)1...), interaction means the mixing (interaction) of different electronic configurations (states).
ExerciseExercise is a body activity that enhances or maintains physical fitness and overall health and wellness. It is performed for various reasons, including weight loss or maintenance, to aid growth and improve strength, develop muscles and the cardiovascular system, hone athletic skills, improve health, or simply for enjoyment. Many individuals choose to exercise outdoors where they can congregate in groups, socialize, and improve well-being as well as mental health.
Aerobic exerciseAerobic exercise (also known as endurance activities, cardio or cardio-respiratory exercise) is physical exercise of low to high intensity that depends primarily on the aerobic energy-generating process. "Aerobic" is defined as "relating to, involving, or requiring oxygen", and refers to the use of oxygen to meet energy demands during exercise via aerobic metabolism adequately. Aerobic exercise is performed by repeating sequences of light-to-moderate intensity activities for extended periods of time.
BenzeneBenzene is an organic chemical compound with the molecular formula C6H6. The benzene molecule is composed of six carbon atoms joined in a planar ring with one hydrogen atom attached to each. Because it contains only carbon and hydrogen atoms, benzene is classed as a hydrocarbon. Benzene is a natural constituent of petroleum and is one of the elementary petrochemicals. Due to the cyclic continuous pi bonds between the carbon atoms, benzene is classed as an aromatic hydrocarbon.
Exercise physiologyExercise physiology is the physiology of physical exercise. It is one of the allied health professions, and involves the study of the acute responses and chronic adaptations to exercise. Exercise physiologists are the highest qualified exercise professionals and utilise education, lifestyle intervention and specific forms of exercise to rehabilitate and manage acute and chronic injuries and conditions.
Neurobiological effects of physical exerciseThe neurobiological effects of physical exercise are numerous and involve a wide range of interrelated effects on brain structure, brain function, and cognition. A large body of research in humans has demonstrated that consistent aerobic exercise (e.g., 30 minutes every day) induces persistent improvements in certain cognitive functions, healthy alterations in gene expression in the brain, and beneficial forms of neuroplasticity and behavioral plasticity; some of these long-term effects include: increased neuron growth, increased neurological activity (e.
Linux consoleThe Linux console is a system console internal to the Linux kernel. A system console is the device which receives all kernel messages and warnings and which allows logins in single user mode. The Linux console provides a way for the kernel and other processes to send text output to the user, and to receive text input from the user. The user typically enters text with a computer keyboard and reads the output text on a computer monitor. The Linux kernel supports virtual consoles – consoles that are logically separate, but which access the same physical keyboard and display.
Computer terminalA computer terminal is an electronic or electromechanical hardware device that can be used for entering data into, and transcribing data from, a computer or a computing system. The teletype was an example of an early-day hard-copy terminal and predated the use of a computer screen by decades. Early terminals were inexpensive devices but very slow compared to punched cards or paper tape for input, yet as the technology improved and video displays were introduced, terminals pushed these older forms of interaction from the industry.
File managerA file manager or file browser is a computer program that provides a user interface to manage and folders. The most common performed on files or groups of files include creating, opening (e.g. , playing, editing or printing), renaming, , , and searching for files, as well as modifying s, properties and . Folders and files may be displayed in a hierarchical tree based on their directory structure. Graphical file managers may support copying and moving of files through "copy and paste" and "cut and paste" respectively, as well as through drag and drop, and a separate menu for selecting the target path.
Non-linear editingNon-linear editing is a form of offline editing for audio, video, and . In offline editing, the original content is not modified in the course of editing. In non-linear editing, edits are specified and modified by specialized software. A pointer-based playlist, effectively an edit decision list (EDL), for video and audio, or a directed acyclic graph for still images, is used to keep track of edits. Each time the edited audio, video, or image is rendered, played back, or accessed, it is reconstructed from the original source and the specified editing steps.
LinuxLinux (ˈlɪnʊks ) is a family of open-source Unix-like operating systems based on the Linux kernel, an operating system kernel first released on September 17, 1991, by Linus Torvalds. Linux is typically packaged as a Linux distribution, which includes the kernel and supporting system software and libraries, many of which are provided by the GNU Project. Many Linux distributions use the word "Linux" in their name, but the Free Software Foundation uses the name "GNU/Linux" to emphasize the use and importance of GNU software in many distributions, causing some controversy.
Electronic correlationElectronic correlation is the interaction between electrons in the electronic structure of a quantum system. The correlation energy is a measure of how much the movement of one electron is influenced by the presence of all other electrons. Within the Hartree–Fock method of quantum chemistry, the antisymmetric wave function is approximated by a single Slater determinant. Exact wave functions, however, cannot generally be expressed as single determinants.
Film editingFilm editing is both a creative and a technical part of the post-production process of filmmaking. The term is derived from the traditional process of working with film which increasingly involves the use of digital technology. When putting together some sort of video composition, typically, you would need a collection of shots and footage that vary from one another. The act of adjusting the shots you have already taken, and turning them into something new is known as film editing.
SUSE LinuxSUSE Linux (ˈsuːsə,_ˈsuːzə , ˈzuːzə) is a computer operating system developed by SUSE. It is built on top of the free and open source Linux kernel and is distributed with system and application software from other open source projects. SUSE Linux is of German origin, its name being an acronym of "Software und System-Entwicklung" (software and systems development), and it was mainly developed in Europe. The first version appeared in early 1994, making SUSE one of the oldest existing commercial distributions.
