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MPQC
MPQC (Massively Parallel Quantum Chemistry) is an ab initio computational chemistry software program. Three features distinguish it from other quantum chemistry programs such as Gaussian and GAMESS: it is open-source, has an object-oriented design, and is created from the beginning as a parallel processing program. It is available in Ubuntu and Debian. MPQC provides implementations for a number of important methods for calculating electronic structure, including Hartree–Fock, Møller–Plesset perturbation theory (including its explicitly correlated linear R12 versions), and density functional theory. See also * List of quantum chemistry and solid state physics software Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT ... References External links MPQC Homepage {{Che ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
List Of Quantum Chemistry And Solid State Physics Software
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods. The programs include both open source Open source is source code that is made freely available for possible modification and redistribution. Products include permission to use the source code, design documents, or content of the product. The open-source model is a decentralized sof ... and commercial software. Most of them are large, often containing several separate programs, and have been developed over many years. Overview The following tables illustrates some of the main capabilities of notable packages: Numerical details Quantum chemistry and solid-state physics characteristics Post processing packages in quantum chemistry and solid-state physics ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
C (programming Language)
C (''pronounced like the letter c'') is a General-purpose language, general-purpose computer programming language. It was created in the 1970s by Dennis Ritchie, and remains very widely used and influential. By design, C's features cleanly reflect the capabilities of the targeted CPUs. It has found lasting use in operating systems, device drivers, protocol stacks, though decreasingly for application software. C is commonly used on computer architectures that range from the largest supercomputers to the smallest microcontrollers and embedded systems. A successor to the programming language B (programming language), B, C was originally developed at Bell Labs by Ritchie between 1972 and 1973 to construct utilities running on Unix. It was applied to re-implementing the kernel of the Unix operating system. During the 1980s, C gradually gained popularity. It has become one of the measuring programming language popularity, most widely used programming languages, with C compilers avail ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Parallel Computing
Parallel computing is a type of computation in which many calculations or processes are carried out simultaneously. Large problems can often be divided into smaller ones, which can then be solved at the same time. There are several different forms of parallel computing: bit-level, instruction-level, data, and task parallelism. Parallelism has long been employed in high-performance computing, but has gained broader interest due to the physical constraints preventing frequency scaling.S.V. Adve ''et al.'' (November 2008)"Parallel Computing Research at Illinois: The UPCRC Agenda" (PDF). Parallel@Illinois, University of Illinois at Urbana-Champaign. "The main techniques for these performance benefits—increased clock frequency and smarter but increasingly complex architectures—are now hitting the so-called power wall. The computer industry has accepted that future performance increases must largely come from increasing the number of processors (or cores) on a die, rather than m ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Free Software Programmed In C++
Free may refer to: Concept * Freedom, having the ability to do something, without having to obey anyone/anything * Freethought, a position that beliefs should be formed only on the basis of logic, reason, and empiricism * Emancipate, to procure political rights, as for a disenfranchised group * Free will, control exercised by rational agents over their actions and decisions * Free of charge, also known as gratis. See Gratis vs libre. Computing * Free (programming), a function that releases dynamically allocated memory for reuse * Free format, a file format which can be used without restrictions * Free software, software usable and distributable with few restrictions and no payment * Freeware, a broader class of software available at no cost Mathematics * Free object ** Free abelian group ** Free algebra ** Free group ** Free module ** Free semigroup * Free variable People * Free (surname) * Free (rapper) (born 1968), or Free Marie, American rapper and media personal ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry Software
Computation is any type of arithmetic or non-arithmetic calculation that follows a well-defined model (e.g., an algorithm). Mechanical or electronic devices (or, historically, people) that perform computations are known as ''computers''. An especially well-known discipline of the study of computation is computer science. Physical process of Computation Computation can be seen as a purely physical process occurring inside a closed physical system called a computer. Examples of such physical systems are digital computers, mechanical computers, quantum computers, DNA computers, molecular computers, microfluidics-based computers, analog computers, and wetware computers. This point of view has been adopted by the physics of computation, a branch of theoretical physics, as well as the field of natural computing. An even more radical point of view, pancomputationalism (inaudible word), is the postulate of digital physics that argues that the evolution of the universe is itself a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Density Functional Theory
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. DFT has been very popular for calculations in solid-state physics since the 1970s. However, DFT was not considered accurate enough for calculations in quantum chemistry until the 1990s, when the approximations used in the theory were greatly refined to better model the exchange and correlation interactions ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Møller–Plesset Perturbation Theory
Møller–Plesset perturbation theory (MP) is one of several quantum chemistry post–Hartree–Fock ab initio methods in the field of computational chemistry. It improves on the Hartree–Fock method by adding electron correlation effects by means of Rayleigh–Schrödinger perturbation theory (RS-PT), usually to second (MP2), third (MP3) or fourth (MP4) order. Its main idea was published as early as 1934 by Christian Møller and Milton S. Plesset. Rayleigh–Schrödinger perturbation theory The MP perturbation theory is a special case of RS perturbation theory. In RS theory one considers an unperturbed Hamiltonian operator \hat_, to which a small (often external) perturbation \hat is added: :\hat = \hat_ + \lambda \hat. Here, ''λ'' is an arbitrary real parameter that controls the size of the perturbation. In MP theory the zeroth-order wave function is an exact eigenfunction of the Fock operator, which thus serves as the unperturbed operator. The perturbation is th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Debian
Debian (), also known as Debian GNU/Linux, is a Linux distribution composed of free and open-source software, developed by the community-supported Debian Project, which was established by Ian Murdock on August 16, 1993. The first version of Debian (0.01) was released on September 15, 1993, and its first stable version (1.1) was released on June 17, 1996. The Debian Stable branch is the most popular edition for personal computers and servers. Debian is also the basis for many other distributions, most notably Ubuntu. Debian is one of the oldest operating systems based on the Linux kernel. The project is coordinated over the Internet by a team of volunteers guided by the Debian Project Leader and three foundational documents: the Debian Social Contract, the Debian Constitution, and the Debian Free Software Guidelines. New distributions are updated continually, and the next candidate is released after a time-based freeze. Since its founding, Debian has been developed openly ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ubuntu (operating System)
Ubuntu ( ) is a Linux distribution based on Debian and composed mostly of free and open-source software. Ubuntu is officially released in three editions: ''Desktop'', ''Server'', and ''Core'' for Internet of things devices and robots. All the editions can run on the computer alone, or in a virtual machine. Ubuntu is a popular operating system for cloud computing, with support for OpenStack. Ubuntu's default desktop changed back from the in-house Unity to GNOME after nearly 6.5 years in 2017 upon the release of version 17.10. Ubuntu is released every six months, with long-term support (LTS) releases every two years. , the most-recent release is 22.10 ("Kinetic Kudu"), and the current long-term support release is 22.04 ("Jammy Jellyfish"). Ubuntu is developed by British company Canonical, and a community of other developers, under a meritocratic governance model. Canonical provides security updates and support for each Ubuntu release, starting from the release date and unt ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Object-oriented
Object-oriented programming (OOP) is a programming paradigm based on the concept of "objects", which can contain data and code. The data is in the form of fields (often known as attributes or ''properties''), and the code is in the form of procedures (often known as ''methods''). A common feature of objects is that procedures (or methods) are attached to them and can access and modify the object's data fields. In this brand of OOP, there is usually a special name such as or used to refer to the current object. In OOP, computer programs are designed by making them out of objects that interact with one another. OOP languages are diverse, but the most popular ones are class-based, meaning that objects are instances of classes, which also determine their types. Many of the most widely used programming languages (such as C++, Java, Python, etc.) are multi-paradigm and they support object-oriented programming to a greater or lesser degree, typically in combination with impera ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
