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MPQC
Massively Parallel Quantum Chemistry (MPQC) 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 (DF ... References External links MPQC Homepage C ... [...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 and view the source code, design documents, or content of the product. The open source model is a decentrali ... 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 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 Central processing unit, CPUs. It has found lasting use in operating systems code (especially in Kernel (operating system), kernels), device drivers, and protocol stacks, but its use in application software has been decreasing. 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 most widely used programming langu ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Parallel Computing
Parallel computing is a type of computing, computation in which many calculations or Process (computing), 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 parallelism, bit-level, Instruction-level parallelism, instruction-level, Data parallelism, 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 inc ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Free Software Programmed In C++
Free may refer to: Concept * Freedom, the ability to act or change without constraint or restriction * Emancipate, attaining civil and political rights or equality * Free (''gratis''), free of charge * Gratis versus libre, the difference between the two common meanings of the adjective "free". Computing * Free (programming), a function that releases dynamically allocated memory for reuse * Free software, software usable and distributable with few restrictions and no payment *, an emoji in the Enclosed Alphanumeric Supplement block. 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 personality * Free, a pseudonym for the activist and writer Abbie Hoffman * Free (active 2003–), American musician in the band FreeSol Arts and media Film and television * ''Free'' (film), a 2001 American dramedy * ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry Software
A computation is any type of arithmetic or non-arithmetic calculation that is well-defined. Common examples of computation are mathematical equation solving and the execution of computer algorithms. Mechanical or electronic devices (or, historically, people) that perform computations are known as ''computers''. Computer science is an academic field that involves the study of computation. Introduction The notion that mathematical statements should be 'well-defined' had been argued by mathematicians since at least the 1600s, but agreement on a suitable definition proved elusive. A candidate definition was proposed independently by several mathematicians in the 1930s. The best-known variant was formalised by the mathematician Alan Turing, who defined a well-defined statement or calculation as any statement that could be expressed in terms of the initialisation parameters of a Turing machine. Other (mathematically equivalent) definitions include Alonzo Church's '' lambda-definabil ... [...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 - that is, functions that accept a function as input and output a single real number. 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 m ... [...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 the c ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Debian
Debian () is a free and open-source software, free and open source Linux distribution, developed by the Debian Project, which was established by Ian Murdock in August 1993. Debian is one of the oldest operating systems based on the Linux kernel, and is the basis of List of Linux distributions#Debian-based, many other Linux distributions. As of September 2023, Debian is the second-oldest Linux distribution still in active development: only Slackware is older. The project is coordinated over the Internet by a team of volunteers guided by the List of Debian project leaders, Debian Project Leader and three foundational documents: the Debian Social Contract, the Debian Constitution, and the Debian Free Software Guidelines. In general, Debian has been developed openly and distributed freely according to some of the principles of the GNU Project and Free Software. Because of this, the Free Software Foundation sponsored the project from November 1994 to November 1995. However, Debian ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ubuntu (operating System)
Ubuntu ( ) is a Linux distribution based on Debian and composed primarily of free and open-source software. Developed by the British company Canonical and a community of contributors under a meritocratic governance model, Ubuntu is released in multiple official editions: ''Desktop'', '' Server'', and ''Core'' for IoT and robotic devices. Ubuntu is published on a six-month release cycle, with long-term support (LTS) versions issued every two years. Canonical provides security updates and support until each release reaches its designated end-of-life (EOL), with optional extended support available through the Ubuntu Pro and Expanded Security Maintenance (ESM) services. , the latest stable release is 25.04 ("Plucky Puffin"), and the current LTS release is 24.04 ("Noble Numbat"). Ubuntu can be installed directly on hardware or run within a virtual machine. It is widely used for cloud computing, with integration support for platforms such as OpenStack. It is also one of the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Object-oriented
Object-oriented programming (OOP) is a programming paradigm based on the concept of '' objects''. Objects can contain data (called fields, attributes or properties) and have actions they can perform (called procedures or methods and implemented in code). In OOP, computer programs are designed by making them out of objects that interact with one another. Many of the most widely used programming languages (such as C++, Java, and Python) support object-oriented programming to a greater or lesser degree, typically as part of multiple paradigms in combination with others such as imperative programming and declarative programming. Significant object-oriented languages include Ada, ActionScript, C++, Common Lisp, C#, Dart, Eiffel, Fortran 2003, Haxe, Java, JavaScript, Kotlin, Logo, MATLAB, Objective-C, Object Pascal, Perl, PHP, Python, R, Raku, Ruby, Scala, SIMSCRIPT, Simula, Smalltalk, Swift, Vala and Visual Basic.NET. History The idea of "objects" in programm ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
