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.
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.
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.
Command-line interfaceA command-line interface (CLI) is a means of interacting with a device or computer program with commands from a user or client, and responses from the device or program, in the form of lines of text. Such access was first provided by computer terminals starting in the mid-1960s. This provided an interactive environment not available with punched cards or other input methods. Operating system command-line interfaces are often implemented with command-line interpreters or command-line processors.
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.
Linux kernelThe Linux kernel is a free and open-source, monolithic, modular, multitasking, Unix-like operating system kernel. It was originally written in 1991 by Linus Torvalds for his i386-based PC, and it was soon adopted as the kernel for the GNU operating system, which was written to be a free (libre) replacement for Unix. Linux is provided under the GNU General Public License version 2 only, but it contains files under other compatible licenses.
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.
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.
COMMAND.COMCOMMAND.COM is the default command-line interpreter for MS-DOS, Windows 95, Windows 98 and Windows Me. In the case of DOS, it is the default user interface as well. It has an additional role as the usual first program run after boot (init process), hence being responsible for setting up the system by running the AUTOEXEC.BAT configuration file, and being the ancestor of all processes. COMMAND.COM's successor on OS/2 and Windows NT systems is cmd.exe, although COMMAND.
Linux distributionA Linux distribution (often abbreviated as distro) is an operating system made from a software collection that includes the Linux kernel, and often a package management system. Linux users usually obtain their operating system by downloading one of the Linux distributions, which are available for a wide variety of systems ranging from embedded devices (for example, OpenWrt) and personal computers (for example, Linux Mint) to powerful supercomputers (for example, Rocks Cluster Distribution).
Cd (command)The command, also known as (change directory), is a command-line shell command used to change the current working directory in various operating systems. It can be used in shell scripts and s. The command has been implemented in operating systems such as Unix, DOS, IBM OS/2, MetaComCo TRIPOS, AmigaOS (where if a bare path is given, cd is implied), Microsoft Windows, ReactOS, and Linux. On MS-DOS, it is available in versions 2 and later. DR DOS 6.0 also includes an implementation of the and commands.
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.
Dir (command)In computing, dir (directory) is a command in various computer operating systems used for and directory listing. It is one of the basic commands to help navigate the . The command is usually implemented as an internal command in the command-line interpreter (shell). On some systems, a more graphical representation of the directory structure can be displayed using the tree command.
Del (command)In computing, del (or erase) is a command in command-line interpreters (shells) such as COMMAND.COM, cmd.exe, 4DOS, NDOS, 4OS2, 4NT and Windows PowerShell. It is used to delete one or more or from a . The command is available for various operating systems including DOS, Microware OS-9, IBM OS/2, Microsoft Windows and ReactOS. It is analogous to the Unix rm command and to the Stratus OpenVOS delete_file and delete_dircommands. DEC RT-11, OS/8, RSX-11, and OpenVMS also provide the delete command which can be contracted to del.
Energy minimizationIn the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy surface (PES) is a stationary point (described later).
Linux FoundationThe Linux Foundation (LF) is a non-profit technology consortium that hosts and promotes the collaborative development of open-source software projects. In addition to providing a neutral home where Linux kernel development can be protected and accelerated, the LF is dedicated to building sustainable ecosystems around open-source projects to accelerate technology development and commercial adoption. Initially founded to standardize and promote the open source operating system Linux as Open Source Development Labs in 2000, the LF was formed as a merger with Free Standards Group in 2007.
Linux adoptionLinux adoption is the adoption of Linux computer operating systems (OS) by households, nonprofit organizations, businesses, and governments. Many factors have resulted in the expanded use of Linux systems by traditional desktop users as well as operators of server systems, including the desire to minimize software costs, increase network security and support for open-source philosophical principles. In recent years several governments, at various levels, have enacted policies shifting state-owned computers to Linux from proprietary software regimes.
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 vibrationA molecular vibration is a periodic motion of the atoms of a molecule relative to each other, such that the center of mass of the molecule remains unchanged. The typical vibrational frequencies range from less than 1013 Hz to approximately 1014 Hz, corresponding to wavenumbers of approximately 300 to 3000 cm−1 and wavelengths of approximately 30 to 3 μm. For a diatomic molecule A−B, the vibrational frequency in s−1 is given by , where k is the force constant in dyne/cm or erg/cm2 and μ is the reduced mass given by .
Nuclear magnetic resonanceNuclear magnetic resonance (NMR) is a physical phenomenon in which nuclei in a strong constant magnetic field are perturbed by a weak oscillating magnetic field (in the near field) and respond by producing an electromagnetic signal with a frequency characteristic of the magnetic field at the nucleus. This process occurs near resonance, when the oscillation frequency matches the intrinsic frequency of the nuclei, which depends on the strength of the static magnetic field, the chemical environment, and the magnetic properties of the isotope involved; in practical applications with static magnetic fields up to ca.
