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ACES (computational Chemistry)
Aces II (Advanced Concepts in Electronic Structure Theory) is an ab initio computational chemistry package for performing high-level quantum chemical ab initio calculations. Its major strength is the accurate calculation of atomic and molecular energies as well as properties using many-body techniques such as many-body perturbation theory (MBPT) and, in particular coupled cluster techniques to treat electron correlation. The development of ACES II began in early 1990 in the group of Professor Rodney J. Bartlett Rodney Joseph Bartlett (born March 31, 1944, in Memphis, Tennessee, U.S.) is Graduate Research Professor of Chemistry and Physics, University of Florida, Gainesville, US. Career He received his B.Sc. degree from Millsaps College in 1966 and Ph.D ... at the Quantum Theory Project (QTP) of the University of Florida in Gainesville. There, the need for more efficient codes had been realized and the idea of writing an entirely new program package emerged. During 1990 and 1991 ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ab Initio Quantum Chemistry Methods
''Ab initio'' quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term 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. ''Ab initio'' quantum chemistry methods attempt to solve the electronic Schrödinger equation given the positions of the nuclei and the number of electrons in order to yield useful information such as electron densities, energies and other properties of the system. The ability to run these calculations has enabled theoretical chemists to solve a range of problems and their importance is highlighted by the awarding of the Nobel prize to John Pople and Walter Kohn. Accuracy and scaling ''Ab initio'' electronic structure method ... [...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] |
Coupled Cluster
Coupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in nuclear physics. Coupled cluster essentially takes the basic Hartree–Fock molecular orbital method and constructs multi-electron wavefunctions using the exponential cluster operator to account for electron correlation. Some of the most accurate calculations for small to medium-sized molecules use this method. The method was initially developed by Fritz Coester and Hermann Kümmel in the 1950s for studying nuclear-physics phenomena, but became more frequently used when in 1966 Jiří Čížek (and later together with Josef Paldus) reformulated the method for electron correlation in atoms and molecules. It is now one of the most prevalent methods in quantum chemistry that includes electronic correlation. CC theory is simply the pertur ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Rodney J
Rodney may refer to: People * Rodney (name) * Rodney (wrestler), American professional wrestler Places ;Australia * Electoral district of Rodney, a former electoral district in Victoria * Rodney County, Queensland ;Canada * Rodney, Ontario, a village located within the township of West Elgin, Ontario ;New Zealand * Rodney District, a former territorial local authority district * Rodney (local board area), a local government area ** Rodney Local Board, an Auckland Council local board ** Rodney Ward, an Auckland Council ward * Rodney (New Zealand electorate), an electoral district containing most of Rodney District ;United States * Rodney, Iowa * Rodney, Mississippi, a former city * Rodney, Ohio * Rodney, Wisconsin, a ghost town * Rodney Village, Delaware * Rodney Scout Reservation Delmarva Council, Northeast, Maryland Other uses * ''Rodney'' (TV series) * Rodney boat A rodney or punt is a small Newfoundland wooden boat typically used by one man for hook and line fishing, for s ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
University Of Florida
The University of Florida (Florida or UF) is a public land-grant research university in Gainesville, Florida. It is a senior member of the State University System of Florida, traces its origins to 1853, and has operated continuously on its Gainesville campus since September 1906. After the Florida state legislature's creation of performance standards in 2013, the Florida Board of Governors designated the University of Florida as a "preeminent university". For 2022, '' U.S. News & World Report'' ranked Florida as the fifth (tied) best public university and 28th (tied) best university in the United States. The University of Florida is the only member of the Association of American Universities in Florida and is classified among "R1: Doctoral Universities – Very high research activity". The university is accredited by the Southern Association of Colleges and Schools (SACS). It is the third largest Florida university by student population,Nathan Crabbe, UF is no longer la ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Jürgen Gauß
Jürgen Gauß (Juergen Gauss) is a German theoretical chemist. Gauß was born on 13 August 1960 in Konstanz. He studied chemistry at the University of Cologne from 1979 till 1984. After finishing his PhD thesis on abinitio calculations at the University of Cologne in 1988, he did postdoctoral studies at the University of Washington in Seattle and at the University of Florida in Gainesville about quantum theory. He did his habilitation in 1994 at the University of Karlsruhe on abinitio calculations of NMR-shifts. In 1995, he became professor at the University of Mainz. In 2005, he received the Gottfried Wilhelm Leibniz Prize of the Deutsche Forschungsgemeinschaft, which is the highest honour awarded in German German(s) may refer to: * Germany (of or related to) **Germania (historical use) * Germans, citizens of Germany, people of German ancestry, or native speakers of the German language ** For citizens of Germany, see also German nationality law **Ger ... research. Referen ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry Computer Programs
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] |
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] |
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