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Dalton (program)
Dalton (named after John Dalton) is an ab initio quantum chemistry computer program suite, consisting of the Dalton and LSDalton programs. The Dalton suite is capable of calculating various molecular properties using the Hartree–Fock, MP2, MCSCF and coupled cluster theories. Version 2.0 of DALTON added support for density functional theory calculations. There are many authors, including Trygve Helgaker, Poul Jørgensen and Kenneth Ruud. Dalton switched to the open source GNU LGPL licence in August 2017. See also * Quantum chemistry software * Centre for Theoretical and Computational Chemistry The Centre for Theoretical and Computational Chemistry (CTCC) was founded by the Norwegian Research Council in 2007. The duration of the project is ten years. The CTCC is split in two units. One unit is located at the Department of Chemistry, Unive ... External links Dalton project homepage References Computational chemistry software {{science-software-stub ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
MCSCF
Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond-breaking situations). It uses a linear combination of configuration state functions (CSF), or configuration determinants, to approximate the exact electronic wavefunction of an atom or molecule. In an MCSCF calculation, the set of coefficients of both the CSFs or determinants and the basis functions in the molecular orbitals are varied to obtain the total electronic wavefunction with the lowest possible energy. This method can be considered a combination between configuration interaction (where the molecular orbitals are not varied but the expansion of the wave function) and Hartree–Fock (where there is only one determinant, but the molecular orbitals ... [...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 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] |
Kenneth Ruud
Kenneth Ruud (born 16 September 1969) is a Norwegian chemist. He is a professor of chemistry at the University of Tromsø. He is author or coauthor of more than 150 scientific articles and director of the Centre for Theoretical and Computational Chemistry in Tromsø. In 2008, he was the recipient of the Dirac medal from the World Association of Theoretical and Computational Chemists. He is one of the main contributors to the DALTON program package. In 2012 he was elected fellow of the Norwegian Academy of Science and Letters. Since April 2010, Kenneth is president of the Norwegian Chemical Society. In February 2013, Kenneth was elected Prorektor (= Vicepresident) for research of the University of Tromsø The University of Tromsø – The Arctic University of Norway (Norwegian: ''Universitetet i Tromsø – Norges arktiske universitet''; Northern Sami: ''Romssa universitehta – Norgga árktalaš universitehta'') is a state university in Norway an .... He will take up th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Poul Jørgensen (chemist)
Poul Jørgensen (born 2 March 1944 in Silkeborg, Denmark) is professor of chemistry at the Department of Chemistry, Aarhus University (AU), Denmark and director of the qLEAP Center for Theoretical Chemistry at AU, which was established in April 2012. Jørgensen has made seminal contributions to the field of electronic structure theory. He is also one of the main authors of the DALTON program and a member of the International Academy of Quantum Molecular Science. Research Jørgensen's list of peer-reviewed publications contains numerous self-contained articles which, in many cases, have become central sources within the field of electronic structure theory. His areas of research have been diverse and include work on: *multi-configurational self-consistent field (MCSCF) methods *Lagrangian techniques for molecular property calculations and analytic derivatives *time-independent and time-dependent linear and non-linear response function theory *coupled cluster perturbation the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Trygve Helgaker
Trygve Helgaker (born August 11, 1953, in Porsgrunn, Norway) is professor of chemistry, Department of Chemistry, University of Oslo, Norway. He is a member of the International Academy of Quantum Molecular Science, 2005. He has written more than 200 scientific papers, and the book, ''Molecular Electronic-Structure Theory'' (Trygve Helgaker, Poul Jørgensen, and Jeppe Olsen, Wiley, Chichester, 2000). He is one of the main authors of the DALTON Dalton may refer to: Science * Dalton (crater), a lunar crater * Dalton (program), chemistry software * Dalton (unit) (Da), the atomic mass unit * John Dalton, chemist, physicist and meteorologist Entertainment * Dalton (Buffyverse), minor ch ... program. References His International Academy of Quantum Molecular Science page Living people 1953 births Norwegian chemists Theoretical chemists Members of the International Academy of Quantum Molecular Science People from Porsgrunn Royal Norwegian Society of Sciences and Letters [...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] |
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] |
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 th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Linux
Linux ( or ) is a family of open-source Unix-like operating systems based on the Linux kernel, an operating system kernel first released on September 17, 1991, by Linus Torvalds. Linux is typically packaged as a Linux distribution, which includes the kernel and supporting system software and libraries, many of which are provided by the GNU Project. Many Linux distributions use the word "Linux" in their name, but the Free Software Foundation uses the name "GNU/Linux" to emphasize the importance of GNU software, causing some controversy. Popular Linux distributions include Debian, Fedora Linux, and Ubuntu, the latter of which itself consists of many different distributions and modifications, including Lubuntu and Xubuntu. Commercial distributions include Red Hat Enterprise Linux and SUSE Linux Enterprise. Desktop Linux distributions include a windowing system such as X11 or Wayland, and a desktop environment such as GNOME or KDE Plasma. Distributions intended for ser ... [...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] |
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