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Mindo Township
MINDO, or Modified Intermediate Neglect of Differential Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in 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 m .... It is based on the Intermediate Neglect of Differential Overlap ( INDO) method of John Pople. It was developed by the group of Michael Dewar and was the original method in the MOPAC program. The method should actually be referred to as MINDO/3. It was later replaced by the MNDO method, which in turn was replaced by the PM3 and AM1 methods. References * Semiempirical quantum chemistry methods {{quantum-chemistry-stub ... [...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] |
Quantum Mechanics
Quantum mechanics is a fundamental theory in physics that provides a description of the physical properties of nature at the scale of atoms and subatomic particles. It is the foundation of all quantum physics including quantum chemistry, quantum field theory, quantum technology, and quantum information science. Classical physics, the collection of theories that existed before the advent of quantum mechanics, describes many aspects of nature at an ordinary (macroscopic) scale, but is not sufficient for describing them at small (atomic and subatomic) scales. Most theories in classical physics can be derived from quantum mechanics as an approximation valid at large (macroscopic) scale. Quantum mechanics differs from classical physics in that energy, momentum, angular momentum, and other quantities of a bound system are restricted to discrete values ( quantization); objects have characteristics of both particles and waves (wave–particle duality); and there are limits 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] |
INDO
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{{disambig ...
Indo may refer to: * Indo-, a prefix indicating India or the Indian Subcontinent * Indonesia, a country in Asia ** INDO LINES, callsign of Indonesian Airlines ** Indo people, people of mixed European and Indonesian ancestry ** Indo cuisine, fusion cuisine of Indonesian and European * INDO, the Intermediate Neglect of Differential Overlap semi-empirical method * Indo (apple), an apple cultivar * Irish Independent, commonly nicknamed 'The Indo' * The slang term 'endo' or 'indo' is an AAVE prounuciation for "indoor"-grown marijuana. * Palacio de Indo, a former palace in Madrid See also * Endo (other) Endo may refer to: * Endo or stoppie, a motorcycle and bicycle trick in which the back wheel is lifted by abruptly applying the front brake * Endo people, an ethnic group in Kenya ** Endo language, the native language of the Endo people * Endo (ba ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
John Pople
Sir John Anthony Pople (31 October 1925 – 15 March 2004) was a British theoretical chemist who was awarded the Nobel Prize in Chemistry with Walter Kohn in 1998 for his development of computational methods in quantum chemistry. Early life and education Pople was born in Burnham-on-Sea, Somerset, and attended the Bristol Grammar School. He won a scholarship to Trinity College, Cambridge, in 1943. He received his Bachelor of Arts degree in 1946. Between 1945 and 1947 he worked at the Bristol Aeroplane Company. He then returned to the University of Cambridge and was awarded his PhD in mathematics in 1951 on lone pair electrons. Career After obtaining his PhD, he was a research fellow at Trinity College, Cambridge and then from 1954 a lecturer in the mathematics faculty at Cambridge. In 1958, he moved to the National Physical Laboratory, near London as head of the new basics physics division. He moved to the United States of America in 1964, where he lived the rest of hi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Michael J
Michael may refer to: People * Michael (given name), a given name * Michael (surname), including a list of people with the surname Michael Given name "Michael" * Michael (archangel), ''first'' of God's archangels in the Jewish, Christian and Islamic religions * Michael (bishop elect), English 13th-century Bishop of Hereford elect * Michael (Khoroshy) (1885–1977), cleric of the Ukrainian Orthodox Church of Canada * Michael Donnellan (1915–1985), Irish-born London fashion designer, often referred to simply as "Michael" * Michael (footballer, born 1982), Brazilian footballer * Michael (footballer, born 1983), Brazilian footballer * Michael (footballer, born 1993), Brazilian footballer * Michael (footballer, born February 1996), Brazilian footballer * Michael (footballer, born March 1996), Brazilian footballer * Michael (footballer, born 1999), Brazilian footballer Rulers =Byzantine emperors= *Michael I Rangabe (d. 844), married the daughter of Emperor Nikephoros I * M ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
MOPAC
MOPAC is a popular computer program used in computational chemistry. It is designed to implement semi-empirical quantum chemistry algorithms, and it runs on Windows, Mac, and Linux. MOPAC2016 is the current version. MOPAC2016 is able to perform calculations on small molecules and enzymes using PM7, PM6, PM3, AM1, MNDO, and RM1. The Sparkle model (for lanthanide chemistry) is also available. Academic users can use this program for free, whereas government and commercial users must purchase the software. MOPAC was largely written by Michael Dewar's research group at the University of Texas at Austin. Its name is derived from ''Molecular Orbital PACkage'', and it is also a pun on the Mopac Expressway that runs around Austin. MOPAC2007 included the new Sparkle/AM1, Sparkle/PM3, RM1 and PM6 models, with an increased emphasis on solid state capabilities. However, it does not have yet MINDO/3, PM5, analytical derivatives, the Tomasi solvation model and intersystem crossing. MOPAC2007 wa ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
MNDO
MNDO, or Modified Neglect of Diatomic Overlap is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Diatomic Differential Overlap integral approximation. Similarly, this method replaced the earlier MINDO method. It is part of the MOPAC program and was developed in the group of Michael Dewar. It is also part of the AMPAC, GAMESS (US), PC GAMESS, GAMESS (UK), Gaussian, ORCA and CP2K programs. Later, it was essentially replaced by two new methods, PM3 and AM1, which are similar but have different parameterisation methods. The extension by W. Thiel's group, called MNDO/d, which adds d functions, is widely used for organometallic compounds. It is included in GAMESS (UK). MNDOC, also from W. Thiel's group, explicitly adds correlation effects though second order perturbation theory In mathematics and applied mathematics, perturbation theory comprises methods for finding an approximate s ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
PM3 (chemistry)
PM3, or Parametric Method 3, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation. The PM3 method uses the same formalism and equations as the AM1 method. The only differences are: 1) PM3 uses two Gaussian functions for the core repulsion function, instead of the variable number used by AM1 (which uses between one and four Gaussians per element); 2) the numerical values of the parameters are different. The other differences lie in the philosophy and methodology used during the parameterization: whereas AM1 takes some of the parameter values from spectroscopical measurements, PM3 treats them as optimizable values. The method was developed by J. J. P. Stewart and first published in 1989. It is implemented in the MOPAC program (of which the older versions are public domain), along with the related RM1, AM1, MNDO and MINDO methods, ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Austin Model 1
Austin Model 1, or AM1, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation. Specifically, it is a generalization of the modified neglect of differential diatomic overlap approximation. Related methods are PM3 and the older MINDO. AM1 was developed by Michael Dewar and co-workers and published in 1985. AM1 is an attempt to improve the MNDO model by reducing the repulsion of atoms at close separation distances. The atomic core-atomic core terms in the MNDO equations were modified through the addition of off-center attractive and repulsive Gaussian functions. The complexity of the parameterization problem increased in AM1 as the number of parameters per atom increased from 7 in MNDO to 13-16 per atom in AM1. The results of AM1 calculations are sometimes used as the starting points for parameterizations of forcefields in molecular ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
