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	Computational chemistry - Wikipedia, the free encyclopedia
		The term theoretical chemistry may be defined as a mathematical description of chemistry, whereas computational chemistry is usually used when a mathematical method is sufficiently well developed that it can be automated for implementation on a computer.
		In theoretical chemistry, chemists and physicists together develop algorithms and computer programs to predict atomic and molecular properties and reaction paths for chemical reactions.
		The programs used in computational chemistry are based on many different quantum-chemical methods that solve the molecular Schrödinger equation associated with the molecular Hamiltonian.
	en.wikipedia.org /wiki/Computational_chemistry (1765 words)

	Citations: Achieving chemical accuracy with coupled cluster theory - Lee, Scuseria (ResearchIndex) (Site not responding. Last check: 2007-11-06)
		Computational approaches to modeling the structure and interactions of molecules, the electronic and optical properties of molecules, the heats and rates of chemical reactions, etc. are crucial to the understanding of chemical processes in real world systems.
		Computational approaches to modeling the structure and interactions of molecules, the electronic and optical properties of molecules, the heats and rates of chemical reactions, etc. are very important to the understanding of chemical processes in real world systems.
		Computational approaches to modeling the structure and interactions of molecules, the electronic and optical properties of molecules, the heats and rates of chemical reactions, etc. are crucial to the understanding of chemical processes in realworld systems.
	citeseer.ist.psu.edu /context/1893244/0 (1093 words)

	Computational chemistry (Site not responding. Last check: 2007-11-06)
		'''Computational chemistry''' is a branch of [[theoretical chemistry]] whose major goals are to create efficient mathematical [[approximation]]s and [[computer program]]s that calculate the properties of [[molecule]]s (such as total energy, [[dipole]] and[[quadrupole
		Almost every aspect of chemistry, however, can be and has been described in a qualitative or approximate quantitative computational scheme.It is, in principle, possible to use one very accurate method and apply it to all molecules.
		Although such methods are well-known and available in many programs, the computational cost of their use grows [[factorialfactorially]] (even faster than [[exponential growthexponentially]]) with the number of electrons.
	computationalchemistry.quickseek.com (1137 words)

	Computational chemistry Article, Computationalchemistry Information (Site not responding. Last check: 2007-11-06)
		Computational chemistry is the branch of theoretical chemistry whose major goals are to create efficient computer programs that calculate theproperties of molecules (such as total energy, dipole moment, vibrational frequencies) and to apply these programs to concretechemical objects.
		In theoretical chemistry chemists and physicists together develop algorithms and computer programs to allow precisepredictions of atomic and molecular properties and/or reaction paths for chemical reactions.
		It is, in principle, possible to use one exact method (for example, fullconfiguration interaction) and apply it to all the molecules, but, although such methods are well-known and available in manyprograms, the computational cost of their use grows factorially (even faster than exponentially) in the number of electrons that the moleculehas.
	www.anoca.org /methods/molecules/computational_chemistry.html (509 words)

	ipedia.com: Computational chemistry Article (Site not responding. Last check: 2007-11-06)
		Computational chemistry is the branch of theoretical chemistry whose major goals are to create efficient computer programs that calculate the properties of molecules and to apply these programs to con...
		In theoretical chemistry chemists and physicists together develop algorithms and computer programs to allow precise predictions of atomic and molecular properties and/or reaction paths for chemical reactions.
		Computational chemists in contrast mostly "simply" use existing computer programs and methodologies and apply these to specific chemical questions.
	www.ipedia.com /computational_chemistry.html (549 words)

	CCCBDB computational thermochemistry glossary
		The literature of quantum chemistry, covering both molecular orbital theory and density functional theory, is cluttered with abbreviations, acronyms, and jargon.
		It has been observed that properties computed using successively larger basis sets of this series appear to converge exponentially, presumably to the corresponding CBS values.
		Orbitals are probably the most useful concept from quantum chemistry: one can think of an atom or molecule as having a set of orbitals that are filled with electrons (occupied) or vacant (unoccupied or "virtual").
	srdata.nist.gov /cccbdb/glossary.asp (4608 words)

	Untitled Article (Site not responding. Last check: 2007-11-06)
		Computational chemistry is concerned, of course, with not only static properties of molecules, but also reaction pathways, mechanisms, and even rates.
		Computational chemistry at SDSC has played a role in these advances, and at least one venture in basic theory may change chemistry at its very roots.
		Computational chemistry has shown that it is possible to extend theory by purely formal means, leading to fundamental discoveries with implications for all of chemistry.
	www.sdsc.edu /GatherScatter/GSwinter96/entire.html (14540 words)

	[No title]
		It is of course essential that the implementation carefully analyze the available computer resources such that a minimal number of subsections are created and that the number of times the AO integrals are reevaluated are kept to a minimum.
		Let us assume that the actual computational expense of the 9 tasks were 4.5, 4.0, 3.7, 2.4, 2.0, 1.9, 1.1, 1.0, and 0.9 rather than the assumed 4, 4, 4, 2, 2, 2, 1, 1, and 1.
		Below is displayed the observed scaling of a calculation on the phenanthrene molecule (94 correlated electrons) computed with 412 contracted functions relative to the time on 2 nodes.
	www.teokem.lu.se /~roland/pacc_new/00START.html (5104 words)

	Computational chemistry - ExampleProblems
		The electronic structure is determined by solving the Schrödinger equation associated to the electronic molecular Hamiltonian.
		Semiempirical calculations have been very successful in the description of organic chemistry, where only a few elements are used extensively and molecules are of moderate size.
		Computational Chemistry Wiki - Wiki of computational chemistry resultsTemplate:BranchesofChemistry
	www.exampleproblems.com /wiki/index.php/Computational_chemistry (1714 words)

	Cunningham's Why Compute Page?
		Computational chemistry is a branch of theoretical chemistry that utilizes computers to determine a wide range of molecular properties.
		Computational chemistry can be emplyed to view 3-D structures of everything from simple diatomic molecules to very large protein molecules.
		Computational chemistry does not only involve using current computing methods to look at molecular orbitals, electron densities, and even reaction dynamics, but it also involves applications of cutting edge theories or building upon previous theories to create new computational methods.
	ed.augie.edu /~cmcunnin/computate.html (591 words)

	Computing (Site not responding. Last check: 2007-11-06)
		(Dept of Theoretical Chemistry at the University of Lund, Sweden).
		The computer simulation by molecular dynamics, monte carlo and molecular mechanics of liquid and solid phases.
		Computers in Chemistry Division of the American Chemical Society.
	www.technion.ac.il /technion/chemistry/links/computing.html (1795 words)

	Citations: Space-time method for Ab-initio calculations of self-energies and dielectric response functions of solids - ... (Site not responding. Last check: 2007-11-06)
		In particular, they comprise the bulk of the computation with the coupled cluster approach to the accurate description of the electronic structure of atoms and molecules [21, 23] Computational....
		, and in computational chemistry codes such as ACES II [44] GAMESS [40] Gaussian [10] and NWChem [13] In particular, they comprise the bulk of the computation with the coupled cluster approach to the accurate description of the electronic structure of atoms and molecules [28, 36, 31, 4, 9].
		In addition to the issue of mapping of data and computations to optimize performance, there is also a need to optimize the total number of arithmetic operations by judiciously applying the distributive law of multiplication over addition.
	citeseer.ist.psu.edu /context/1232513/0 (1496 words)

	Share and Discover Computational chemistry Bio, Pictures, News at BlinkBits. (Site not responding. Last check: 2007-11-06)
		This Blink is the result of people like you sharing what they know about Computational chemistry.
		It was never noticed that computational chemistry is basically useless.
		* The computational representation of atoms and molecules
	www.blinkbits.com /blinks/computational_chemistry (1956 words)

	sp Software: Category: Chemistry (Site not responding. Last check: 2007-11-06)
		ACES II is a series of programs for performing ab initio computational chemistry calculations.
		As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods.
		NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum mechanical descriptions of the electronic wavefunction or density.
	www.msi.umn.edu /sp/software/Chemistry.html (1108 words)

	sdvlapp1 Software: Category: Chemistry
		CAChe is a computer-aided chemistry modeling package for experimental chemists conducting research in life sciences, materials and chemicals, as well as for undergraduate and graduate educators.
		They have been collected and developed under the auspices of the Collaborative Computing Project Number 4, in Protein Crystallography, supported by the UK Science and Engineering Research Council (serc) since 1979 and currently the Biotechnology and Biological Sciences Research Council (bbsrc), and coordinated at Daresbury Laboratory.
		It is able to graphically aid in the generation of molecular structures for computations and to visualize their results.
	www.msi.umn.edu /user_support/software/Chemistry.html (3972 words)

	Computational Chemistry GRID Conference (Site not responding. Last check: 2007-11-06)
		SURA and the University of Kentucky, with support from the Army Research Laboratory, are co-sponsoring the Computational Chemistry GRID Conference in October.
		This conference is designed to build connections between the developments in computational chemistry and the user community, and to provide a "bridge" between various Internet protocols that are being used to share information.
		This conference will showcase a gateway between the Access Grid and H.323, enabling diverse remote conference participation and illuminating a path for less resource rich institutions, such as HBCU's and MSI's to participate more fully in the state-of-the-art collaborative environments that are emerging on the Internet for research and education.
	www.sura.org /events/2001/compchem/chemistry.html (374 words)

	CCC - 2006 Summer Program - Research at the CCC
		The Center for Computational Chemistry at the University of Georgia seeks to develop theoretical and computational methods through mathematical models for describing and understanding the electronic structure of molecules.
		The members of the CCC utilize the tools of quantum chemistry to gain a greater understanding of the underlying processes of chemistry.
		PSI is the center's own computational quantum chemistry program suite that includes capabilities such as self-consistent field, configuration interaction, multi-reference CI (MRCI), coupled-cluster, and explicitly-correlated computations.
	www.ccc.uga.edu /summer/research.php (1019 words)

	Computational Chemistry Resources
		ACES II, written and maintained in Rod Bartlett's research group.
		THOR+DVM: a general purpose molecular dynamics computer simulation package for the study of solids and biomolecular systems.
		MSP Molecular Surface Package by Michael L. Connolly for computing protein volumes and cavities, for computing polyhedral molecular surfaces and for rendering images of smooth molecular surfaces.
	ludwig.chem.wesleyan.edu /yliu/modelling/software (1136 words)

	Gainesville Technology Enterprise Center (Site not responding. Last check: 2007-11-06)
		ACES II enables a method of computational quantum chemistry often not possible through experimentation.
		Utilizing the most modern electron correlated methods, highly accurate solutions of chemicals problems are provided, including energies, structures, (photo) electronic, vibrational and NMR spectra, polarizabilities and many other molecular properties.
		ACES QC can create a database of theoretical molecular structures and properties for a client, or help them access existing databases available via their global network.
	www.gtecflorida.com /staff.asp?page_id=2&n=4 (736 words)

	EPSRC National Service for Computational Chemistry Software
		ACES II is a modular program for ab initio calculations.
		Program especially well suited for very accurate calculations where reliable treatment of electron correlation is necessary, such as in the case of chemical reactions.
		ACES II quantum chemistry package is available on the Alphaserver and can be accessed as in the following example:
	www.nsccs.ac.uk /s_aces2.php (439 words)

	[No title] (Site not responding. Last check: 2007-11-06)
		The strengths of the program are mainly in the areas of magnetic and (frequency-dependent) electric properties, and for studies of molecular potential energy surfaces, both for static and dynamical investigations.
		As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations for small molecules, with extensive treatment of the electron correlation problem through multiconfiguration-reference CI wavefunctions.
		Spartan is a computational chemistry software package, by Wavefunction Inc., that is designed to be an easy to use, yet extensive modelling package that is ideal for the bench and theoretical chemist alike.
	hcc.keldysh.ru /~fock/codes/Quantum.html (723 words)

	[No title]
		Many problems in computational chemistry require a concise description of the large-scale geometry and topology of a high-dimensional potential surface.
		The formal questions of broken ergodicity in spin glasses (i.e., the topology of low-energy states) have not been answered entirely unambiguously by experiment, and the question of t he nature of the low- lying states is one that is still hotly debated.
		Many of the improvements in computational chemistry discussed elsew here in this report would also impact the ability to forecast affinity based on the structure of the ligand and the macromolecular target.
	www.nap.edu /readingroom/books/mctcc/chap4c.html (6553 words)

	Computational - Applied Computational Electromagnetics Society (Site not responding. Last check: 2007-11-06)
		Computational Physics, Inc. (CPI) was founded to perform advanced scientific research and technology development in atmospheric and space physics.
		The CGAL project, which is planning a computational geometry library.
		ACES provides a forum for issues relevant to numerical modeling in applied electromagnetics.
	weblinkeasy.com /?q=computational (138 words)

	Dr. Harry F. King at the UB Department of Chemistry
		Although topics in the field of ab initio quantum chemistry continue to be the emphasis of this research, aspects of molecular quantum dynamics are also of current interest.
		In particular, they should be able to organize computer programs for large-scale scientific computing and have the patience to debug them.
		The two central challenges in computational quantum chemistry are to extend molecular electronic structure computations to bigger molecular systems and to greater accuracy.
	wings.buffalo.edu /chem/king.php (735 words)

	Computational Chemistry for Rocket Propellant Design and Analysis (Site not responding. Last check: 2007-11-06)
		A variety of computational chemistry techniques are employed to characterize properties and processes relevant to the development of rocket propellants.
		Computational quantum mechanics is employed for the determination of molecular structure, thermochemical properties, and the calculation of potential energy barriers to reactions thought to be important in ignition.
		Molecular dynamics simulations are employed to predict densities, enthalpies of phase change, and to address miscibility issues.
	www4.nationalacademies.org /pga/rap.nsf/ByTitle/AA.30.04.B6022?OpenDocument (221 words)

	Computational chemistry - InfoSearchPoint.com (Site not responding. Last check: 2007-11-06)
		ca:Química Computacionalja:計算化学 Computational chemistry is the branch of theoretical chemistry whose major goals are to create efficient computer programs that calculate the properties of molecules (such as total energy, dipole moment, vibrational frequencies) and to apply these programs to concrete chemical objects.
		The programs used in computational chemistry are based on many different quantum-chemical methods that solve the molecular Schrödinger equation.
		Among the most widely used are GAUSSIAN, GAMESS, Q-Chem, ACES, MOLPRO, DALTON, Spartan and PSI.
	www.infosearchpoint.com /display/Computational_chemistry (369 words)

	[No title]
		The main goal of the course is to empower students to critically read the ever-expanding quantum chemistry literature, to effectively apply computational methods on their own or collaborate with specialists in the area; and to intelligently interpret the results.
		Lecture Notes in Quantum Chemistry I and II, Lecture Notes in Chemistry 52 and 64 (Springer, Berlin, 1992 and 1995).
		These books are in the Chemistry Library and have been put in the "Reserved for Courses" closet.
	www.weizmann.ac.il /home/comartin/course/qc.html (435 words)

	Bookmarks
		It has info on structural analysis methods, conformational analysis (both experimental and computational - applied to carbohydrates), and a specific studies on 6-O-1-carboxyethyl-a-D-galactopyranosides with organic synthesis.
		A really excellent site on pretty much everything you need to know on calculating IR intensities, the only thing is that the learning curve is high because there are only a few sentences in each topic...
		A computational chemistry package that runs ab initio and dft type calcs, this particular site is for the windows version of the program.
	www.chem.ufl.edu /~contreras/mypages/bookmarks/cc.htm (413 words)

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