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PC GAMESS
Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources. However, it has been mostly rewritten (60-70% of the code), especially in platform-specific parts (memory allocation, disk input/output, network), mathematic functions (e.g., matrix operations), and quantum chemistry methods (such as Hartree–Fock method, Møller–Plesset perturbation theory, and density functional theory). Thus, it is significantly faster than the original GAMESS. The main maintainer of the program was Alex Granovsky. Since October 2008, the project is no longer associated with GAMESS (US) and the Firefly rename occurred. Until October 17, 2009, both names could be used, but thereafter, the package should be referred to as Firefly exclusively. History On December 4, 2009, the support of any PC GAMESS versions earlier than the first PC GAMESS Firefly version 7.1.C was abandoned, and any and all licenses to ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry
Computational 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. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials. Examples of such properties are structure (i.e., the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge density distributions, dipoles and higher multipole moments, vi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
GAMESS (US)
General Atomic and Molecular Electronic Structure System (GAMESS (US)) is computer software for computational chemistry program. The original code started on October 1, 1977 as a National Resources for Computations in Chemistry project. In 1981, the code base split into GAMESS (US) and GAMESS (UK) variants, which now differ significantly. GAMESS (US) is maintained by the members of the Gordon Research Group at Iowa State University. GAMESS (US) source code is available as source-available freeware, but is not open-source software, due to license restrictions. Abilities GAMESS (US) can perform several general computational chemistry calculations, including Hartree–Fock method, density functional theory (DFT), generalized valence bond (GVB), and multi-configurational self-consistent field (MCSCF). Correlation corrections after these SCF calculations can be estimated by configuration interaction (CI), second order Møller–Plesset perturbation theory (MP2), and coupled clust ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
GAMESS (UK)
General Atomic and Molecular Electronic Structure System (GAMESS-UK) is a computer software program for computational chemistry. The original code split in 1981 into GAMESS-UK and GAMESS (US) variants, which now differ significantly. Many of the early developments in the UK version arose from the earlier UK based ATMOL program, which, unlike GAMESS, lacked analytical gradients for geometry optimisation. GAMESS-UK can perform many general computational chemistry calculations, including Hartree–Fock method, Møller–Plesset perturbation theory (MP2 & MP3), coupled cluster (CCSD & CCSD(T)), density functional theory (DFT), configuration interaction (CI), and other advanced electronic structure methods. Calculation of valence bond wave functions are possible by the TURTLE code, due to J. H. van Lenthe. See also * CP2K * GAMESS (US) * Gaussian (software) * MOLCAS * MOLPRO * MPQC * NWChem * PSI (computational chemistry) (Psi3) * Firefly (computer program) * Q-Chem * Quantum chemistr ... [...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 the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hartree–Fock Method
In 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. By invoking the variational method, one can derive a set of ''N''-coupled equations for the ''N'' spin orbitals. A solution of these equations yields the Hartree–Fock wave function and energy of the system. Especially in the older literature, the Hartree–Fock method is also called the self-consistent field method (SCF). In deriving what is now called the Hartree equation as an approximate solution of the Schrödinger equation, Hartree required the final field as computed from the charge distribution to be "s ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry
Quantum 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 Molecule, molecules, Material, 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 function, wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics. Chemists rely heavily on spectroscopy through which information regarding the Quantization (physics), quantization of energy on a molecular scale can be obtained. Common metho ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Matrix (mathematics)
In mathematics, a matrix (plural matrices) is a rectangular array or table of numbers, symbols, or expressions, arranged in rows and columns, which is used to represent a mathematical object or a property of such an object. For example, \begin1 & 9 & -13 \\20 & 5 & -6 \end is a matrix with two rows and three columns. This is often referred to as a "two by three matrix", a "-matrix", or a matrix of dimension . Without further specifications, matrices represent linear maps, and allow explicit computations in linear algebra. Therefore, the study of matrices is a large part of linear algebra, and most properties and operations of abstract linear algebra can be expressed in terms of matrices. For example, matrix multiplication represents composition of linear maps. Not all matrices are related to linear algebra. This is, in particular, the case in graph theory, of incidence matrices, and adjacency matrices. ''This article focuses on matrices related to linear algebra, and, unle ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Mathematic
Mathematics is an area of knowledge that includes the topics of numbers, formulas and related structures, shapes and the spaces in which they are contained, and quantities and their changes. These topics are represented in modern mathematics with the major subdisciplines of number theory, algebra, geometry, and analysis, respectively. There is no general consensus among mathematicians about a common definition for their academic discipline. Most mathematical activity involves the discovery of properties of abstract objects and the use of pure reason to prove them. These objects consist of either abstractions from nature orin modern mathematicsentities that are stipulated to have certain properties, called axioms. A ''proof'' consists of a succession of applications of deductive rules to already established results. These results include previously proved theorems, axioms, andin case of abstraction from naturesome basic properties that are considered true starting points of t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computer Network
A computer network is a set of computers sharing resources located on or provided by network nodes. The computers use common communication protocols over digital interconnections to communicate with each other. These interconnections are made up of telecommunication network technologies, based on physically wired, optical, and wireless radio-frequency methods that may be arranged in a variety of network topologies. The nodes of a computer network can include personal computers, servers, networking hardware, or other specialised or general-purpose hosts. They are identified by network addresses, and may have hostnames. Hostnames serve as memorable labels for the nodes, rarely changed after initial assignment. Network addresses serve for locating and identifying the nodes by communication protocols such as the Internet Protocol. Computer networks may be classified by many criteria, including the transmission medium used to carry signals, bandwidth, communications pro ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Input/output
In computing, input/output (I/O, or informally io or IO) is the communication between an information processing system, such as a computer, and the outside world, possibly a human or another information processing system. Inputs are the signals or data received by the system and outputs are the signals or data sent from it. The term can also be used as part of an action; to "perform I/O" is to perform an input or output operation. are the pieces of hardware used by a human (or other system) to communicate with a computer. For instance, a keyboard or computer mouse is an input device for a computer, while monitors and printers are output devices. Devices for communication between computers, such as modems and network cards, typically perform both input and output operations. Any interaction with the system by a interactor is an input and the reaction the system responds is called the output. The designation of a device as either input or output depends on perspective. Mice a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Memory Allocation
Memory management is a form of Resource management (computing), resource management applied to computer memory. The essential requirement of memory management is to provide ways to dynamically allocate portions of memory to programs at their request, and free it for reuse when no longer needed. This is critical to any advanced computer system where more than a single Process (computing), process might be underway at any time. Several methods have been devised that increase the effectiveness of memory management. Virtual memory systems separate the memory addresses used by a process from actual physical addresses, allowing separation of processes and increasing the size of the virtual address space beyond the available amount of Random-access memory, RAM using paging or swapping to secondary storage. The quality of the virtual memory manager can have an extensive effect on overall system Computer performance, performance. In some operating systems, e.g. OS/360 and successors, me ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
