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144 relations: Abraham Klein (physicist), Adolfas Jucys, Atomic orbital, Basis set (chemistry), Bogoliubov transformation, CADPAC, Chemical bonding model, Cluster-expansion approach, CNDO/2, COLUMBUS, Complete active space perturbation theory, Complex system, Computational chemistry, Condensed matter physics, Coulomb operator, Coulson–Fischer theory, Coupled cluster, Crystal (software), Density functional theory, DIIS, Dirac (software), Douglas Hartree, Drude particle, Effective atomic number, Effective nuclear charge, Eigenvalues and eigenvectors, Electron configuration, Electron localization function, Electronic correlation, Electronic density, Exchange operator, Extended periodic table, Fast multipole method, Firefly (computer program), Fock matrix, Force field (chemistry), Fort Halstead, Fragment molecular orbital, FreeON, GAMESS (UK), GAMESS (US), Gaussian (software), Geerd Diercksen, Generalized valence bond, Ghemical, Gross–Pitaevskii equation, GW approximation, Halpin–Tsai model, Hartree product, Helium atom, ..., Hellmann–Feynman theorem, HF, HFB, History of chemistry, Hybrid functional, Index of physics articles (H), Ionization energy, Jaguar (software), Jellium, John C. Slater, John Lennard-Jones, John Texter, K·p perturbation theory, Koopmans' theorem, Linear combination of atomic orbitals, List of computational chemists, List of Dutch inventions and discoveries, List of eponyms (A–K), List of quantum chemistry and solid-state physics software, List of Russian people, List of Russian physicists, List of Russian scientists, List of scientific equations named after people, List of things named after Vladimir Fock, Lithium atom, MADNESS, Many-body problem, Mathieu Lewin, Matrix (mathematics), Møller–Plesset perturbation theory, Modern valence bond theory, MOLCAS, Molecular dynamics, Molecular orbital, Molecular orbital diagram, Molecular orbital theory, MOLPRO, Multi-configurational self-consistent field, Natural product, NDDO, Nevill Francis Mott, Nicholas C. Handy, Nuclear structure, Orbital overlap, P. T. Narasimhan, Plumbane, Post-Hartree–Fock, Poul Jørgensen (chemist), PSI (computational chemistry), PySCF, Q-Chem, Quantum chemistry, Quantum chemistry composite methods, Quantum Monte Carlo, Quantum potential, Random phase approximation, Restricted open-shell Hartree–Fock, Roothaan equations, Russell M. Pitzer, Sadhan Basu, Scandium(III) hydride, SCF, Schrödinger equation, Semi-empirical quantum chemistry method, Semiconductor laser theory, Shape resonance, Size consistency and size extensivity, Slater determinant, Slater integrals, Slater's rules, Slater–Condon rules, Solvent models, Spartan (software), Spin contamination, Sudhanshu Shekhar Jha, Tetraborane, Theoretical chemistry, Thiosulfuric acid, Three-body problem, Timeline of scientific computing, Tjalling Koopmans, Triatomic hydrogen, Valence bond programs, Valence bond theory, Variational method (quantum mechanics), Vienna Ab initio Simulation Package, Vladimir Fock, Walsh diagram, Wave function, William Lipscomb, X-Pol: the Explicit Polarization Theory, ZINDO, Zirconium(II) hydride, 20th century in science. Expand index (94 more) »
Abraham Klein (physicist)
Abraham Klein (January 10, 1927 – June 20, 2003) was an American theoretical physicist.
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Adolfas Jucys
Adolfas Pranaitis Jucys (12 September 1904 – 4 February 1974) (also referred to as Yutsis, Yuzis, or Ioucis depending on translation) was a Lithuanian theoretical physicist and mathematician, member of the Lithuanian Academy of Sciences in 1953.
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Atomic orbital
In quantum mechanics, an atomic orbital is a mathematical function that describes the wave-like behavior of either one electron or a pair of electrons in an atom.
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Basis set (chemistry)
A basis set in theoretical and computational chemistry is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer.
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Bogoliubov transformation
In theoretical physics, the Bogoliubov transformation, also known as Bogoliubov-Valatin transformation, were independently developed in 1958 by Nikolay Bogolyubov and John George Valatin for finding solutions of BCS theory in a homogeneous system.
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CADPAC
CADPAC, the Cambridge Analytic Derivatives Package, is a suite of programs for ab initio computational chemistry calculations.
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Chemical bonding model
Chemical bonding models are theoretical models used to explain atomic bonding structure, molecular geometry, properties, and reactivity of physical matter.
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Cluster-expansion approach
The cluster-expansion approach is a technique in quantum mechanics that systematically truncates the BBGKY hierarchy problem that arises when quantum dynamics of interacting systems is solved.
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CNDO/2
CNDO is the abbreviation for Complete Neglect of Differential Overlap, one of the first semi empirical methods in quantum chemistry.
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COLUMBUS
COLUMBUS is a computational chemistry software suite for calculating ab initio molecular electronic structures, designed as a collection of individual programs communicating through files.
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Complete active space perturbation theory
Complete active space perturbation theory (CASPTn) is a multireference electron correlation method for computational investigation of molecular systems especially for those with heavy atoms such as, transition metals, lanthanides, and actinides.
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Complex system
A complex system is a system composed of many components which may interact with each other.
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Computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems.
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Condensed matter physics
Condensed matter physics is the field of physics that deals with the macroscopic and microscopic physical properties of matter.
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Coulomb operator
The Coulomb operator, named after Charles-Augustin de Coulomb, is a quantum mechanical operator used in the field of quantum chemistry.
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Coulson–Fischer theory
In theoretical chemistry and molecular physics, Coulson–Fischer theory provides a quantum mechanical description of the electronic structure of molecules.
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Coupled cluster
Coupled cluster (CC) is a numerical technique used for describing many-body systems.
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Crystal (software)
CRYSTAL is a quantum chemistry ab initio program, designed primarily for calculations on crystals (3 dimensions), slabs (2 dimensions) and polymers (1 dimension) using translational symmetry, but it can also be used for single molecules.
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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 (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.
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DIIS
DIIS (direct inversion in the iterative subspace or direct inversion of the iterative subspace), also known as Pulay mixing, is an extrapolation technique.
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Dirac (software)
Dirac (named after Paul Dirac) is a relativistic ab initio quantum chemistry program.
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Douglas Hartree
Douglas Rayner Hartree PhD, FRS (27 March 1897 – 12 February 1958) was an English mathematician and physicist most famous for the development of numerical analysis and its application to the Hartree–Fock equations of atomic physics and the construction of a differential analyser using Meccano.
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Drude particle
Drude particles are model oscillators used to simulate the effects of electronic polarizability in the context of a classical molecular mechanics force field.
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Effective atomic number
Effective atomic number has two different meanings: one that is the effective nuclear charge of an atom, and one that calculates the average atomic number for a compound or mixture of materials.
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Effective nuclear charge
The effective nuclear charge (often symbolized as Z_ or Z^\ast) is the net positive charge experienced by an electron in a polyelectronic atom.
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Eigenvalues and eigenvectors
In linear algebra, an eigenvector or characteristic vector of a linear transformation is a non-zero vector that changes by only a scalar factor when that linear transformation is applied to it.
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Electron configuration
In atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals.
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Electron localization function
In quantum chemistry, the electron localization function (ELF) is a measure of the likelihood of finding an electron in the neighborhood space of a reference electron located at a given point and with the same spin.
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Electronic correlation
Electronic correlation is the interaction between electrons in the electronic structure of a quantum system.
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Electronic density
In quantum mechanics, and in particular quantum chemistry, the electronic density is a measure of the probability of an electron occupying an infinitesimal element of space surrounding any given point.
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Exchange operator
In quantum mechanics, the exchange operator \hat, also known as permutation operator, is a quantum mechanical operator that acts on states in Fock space.
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Extended periodic table
An extended periodic table theorizes about elements beyond oganesson (beyond period 7, or row 7).
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Fast multipole method
The fast multipole method (FMM) is a numerical technique that was developed to speed up the calculation of long-ranged forces in the ''n''-body problem.
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Firefly (computer program)
Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources.
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Fock matrix
In the Hartree–Fock method of quantum mechanics, the Fock matrix is a matrix approximating the single-electron energy operator of a given quantum system in a given set of basis vectors.
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Force field (chemistry)
In the context of molecular modeling, a force field (a special case of energy functions or interatomic potentials; not to be confused with force field in classical physics) refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics and molecular dynamics simulations.
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Fort Halstead
Fort Halstead is a research site of Dstl, an executive agency of the UK Ministry of Defence.
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Fragment molecular orbital
The fragment molecular orbital method (FMO) is a computational method that can compute very large molecular systems with thousands of atoms using ab initio quantum-chemical wave functions.
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FreeON
FreeON is an experimental, open source (GPL) suite of programs for linear scaling quantum chemistry, formerly known as MondoSCF.
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GAMESS (UK)
General Atomic and Molecular Electronic Structure System (GAMESS-UK) is a computer software program for computational chemistry.
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GAMESS (US)
General Atomic and Molecular Electronic Structure System (GAMESS (US)) is computer software for computational chemistry program.
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Gaussian (software)
Gaussian is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70.
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Geerd Diercksen
Geerd Heinrich Friedrich Diercksen (25 March 1936 in Hannover) is a German theoretical chemist and a pioneer in computational chemistry.
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Generalized valence bond
The generalized valence bond (GVB) method is one of the simplest and oldest valence bond method that uses flexible orbitals in the general way used by modern valence bond theory.
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Ghemical
Ghemical is a computational chemistry software package written in C++ and released under the GNU General Public License.
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Gross–Pitaevskii equation
The Gross–Pitaevskii equation (GPE, named after Eugene P. Gross and Lev Petrovich Pitaevskii) describes the ground state of a quantum system of identical bosons using the Hartree–Fock approximation and the pseudopotential interaction model.
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GW approximation
The GW approximation (GWA) is an approximation made in order to calculate the self-energy of a many-body system of electrons.
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Halpin–Tsai model
Halpin–Tsai model is a mathematical model for the prediction of elasticity of composite material based on the geometry and orientation of the filler and the elastic properties of the filler and matrix.
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Hartree product
The Hartree product is a system (many-particle) wavefunction, given as a combination of wavefunctions of the individual particle wavefunctions.
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Helium atom
A helium atom is an atom of the chemical element helium.
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Hellmann–Feynman theorem
In quantum mechanics, the Hellmann–Feynman theorem relates the derivative of the total energy with respect to a parameter, to the expectation value of the derivative of the Hamiltonian with respect to that same parameter.
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HF
HF, Hf or hf can refer to.
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HFB
HFB may refer to.
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History of chemistry
The history of chemistry represents a time span from ancient history to the present.
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Hybrid functional
Hybrid functionals are a class of approximations to the exchange–correlation energy functional in density functional theory (DFT) that incorporate a portion of exact exchange from Hartree–Fock theory with the rest of the exchange-correlation energy from other sources (ab initio or empirical).
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Index of physics articles (H)
The index of physics articles is split into multiple pages due to its size.
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Ionization energy
The ionization energy (Ei) is qualitatively defined as the amount of energy required to remove the most loosely bound electron, the valence electron, of an isolated gaseous atom to form a cation.
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Jaguar (software)
Jaguar is an ab initio quantum chemistry package for both gas and solution phase calculations.
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Jellium
Jellium, also known as the uniform electron gas (UEG) or homogeneous electron gas (HEG), is a quantum mechanical model of interacting electrons in a solid where the positive charges (i.e. atomic nuclei) are assumed to be uniformly distributed in space whence the electron density is a uniform quantity as well in space.
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John C. Slater
John Clarke Slater (December 22, 1900 – July 25, 1976) was a noted American physicist who made major contributions to the theory of the electronic structure of atoms, molecules and solids.
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John Lennard-Jones
Sir John Edward Lennard-Jones KBE, FRS (27 October 1894 – 1 November 1954) was an English mathematician who was a professor of theoretical physics at University of Bristol, and then of theoretical science at the University of Cambridge.
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John Texter
John Texter (born August 9, 1949, in Lancaster, Pennsylvania) is an American engineer, chemist, and educator, and is professor of polymer and coating technology at Eastern Michigan University (EMU) in Ypsilanti, Michigan.
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K·p perturbation theory
In solid-state physics, the k·p perturbation theory is an approximated semi-empirical approach for calculating the band structure (particularly effective mass) and optical properties of crystalline solids.
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Koopmans' theorem
Koopmans' theorem states that in closed-shell Hartree–Fock theory (HF), the first ionization energy of a molecular system is equal to the negative of the orbital energy of the highest occupied molecular orbital (HOMO).
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Linear combination of atomic orbitals
A linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in quantum chemistry.
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List of computational chemists
This is a list of persons known for work in computational chemistry.
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List of Dutch inventions and discoveries
The Netherlands had a considerable part in the making of modern society.
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List of eponyms (A–K)
An eponym is a person (real or fictitious) from whom something is said to take its name.
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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.
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List of Russian people
This is a list of people associated with the modern Russian Federation, the Soviet Union, Imperial Russia, Russian Tsardom, the Grand Duchy of Moscow, and other predecessor states of Russia.
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List of Russian physicists
This list of Russian physicists includes the famous physicists from the Russian Empire, the Soviet Union and the Russian Federation.
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List of Russian scientists
Alona Soschen.
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List of scientific equations named after people
This is a list of scientific equations named after people (eponymous equations).
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List of things named after Vladimir Fock
A list of things named after Soviet scientist, Vladimir Fock.
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Lithium atom
A lithium atom is an atom of the chemical element lithium.
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MADNESS
MADNESS (Multiresolution Adaptive Numerical Environment for Scientific Simulation) is a high-level software environment for the solution of integral and differential equations in many dimensions using adaptive and fast harmonic analysis methods with guaranteed precision based on multiresolution analysis and separated representations.
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Many-body problem
The many-body problem is a general name for a vast category of physical problems pertaining to the properties of microscopic systems made of a large number of interacting particles.
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Mathieu Lewin
Mathieu Lewin (born November 14, 1977 in Senlis, Oise, France) is a French mathematician and mathematical physicist who deals with partial differential equations, mathematical quantum field theory and mathematics of quantum mechanical many-body systems.
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Matrix (mathematics)
In mathematics, a matrix (plural: matrices) is a rectangular array of numbers, symbols, or expressions, arranged in rows and columns.
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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.
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Modern valence bond theory
Modern valence bond theory is the application of valence bond theory, with computer programs that are competitive in accuracy and economy with programs for the Hartree–Fock method and other molecular orbital based methods.
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MOLCAS
MOLCAS is an ab initio computational chemistry program, developed as a joint project by a number of international institutes.
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Molecular dynamics
Molecular dynamics (MD) is a computer simulation method for studying the physical movements of atoms and molecules.
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Molecular orbital
In chemistry, a molecular orbital (MO) is a mathematical function describing the wave-like behavior of an electron in a molecule.
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Molecular orbital diagram
A molecular orbital diagram, or MO diagram, is a qualitative descriptive tool explaining chemical bonding in molecules in terms of molecular orbital theory in general and the linear combination of atomic orbitals (LCAO) molecular orbital method in particular.
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Molecular orbital theory
In chemistry, molecular orbital (MO) theory is a method for determining molecular structure in which electrons are not assigned to individual bonds between atoms, but are treated as moving under the influence of the nuclei in the whole molecule.
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MOLPRO
MOLPRO is a software package used for accurate ab initio quantum chemistry calculations.
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Multi-configurational self-consistent field
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).
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Natural product
A natural product is a chemical compound or substance produced by a living organism—that is, found in nature.
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NDDO
In computational chemistry, NDDO (neglect of diatomic differential overlap) is a formalism that was first introduced by John Pople and it is now the basis of most successful semiempirical methods.
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Nevill Francis Mott
Sir Nevill Francis Mott (30 September 1905 – 8 August 1996) was a British physicist who won the Nobel Prize for Physics in 1977 for his work on the electronic structure of magnetic and disordered systems, especially amorphous semiconductors.
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Nicholas C. Handy
Nicholas Charles Handy, FRS (17 June 1941 – 2 October 2012) was a British theoretical chemist.
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Nuclear structure
Understanding the structure of the atomic nucleus is one of the central challenges in nuclear physics.
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Orbital overlap
In chemical bonds, an orbital overlap is the concentration of orbitals on adjacent atoms in the same regions of space.
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P. T. Narasimhan
Palliakaranai Thirumalai Narasimhan (1928–2013), popularly known as PTN or Jim, was an Indian theoretical chemist, one of the pioneers of computational chemistry in India and a professor at the Indian Institute of Technology, Kanpur.
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Plumbane
Plumbane, PbH4, is a metal hydride and group 14 hydride composed of lead and hydrogen.
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Post-Hartree–Fock
In computational chemistry, post-Hartree–Fock methods are the set of methods developed to improve on the Hartree–Fock (HF), or self-consistent field (SCF) method.
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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.
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PSI (computational chemistry)
Psi is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia).
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PySCF
PySCF is an ab initio computational chemistry program natively implemented in Python program language.
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Q-Chem
Q-Chem is a general-purpose electronic structure package featuring a variety of established and new methods implemented using innovative algorithms that enable fast calculations of large systems on regular lab workstations using density functional and wave-function based approaches.
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Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems.
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Quantum chemistry composite methods
Quantum chemistry composite methods (also referred to as thermochemical recipes) are computational chemistry methods that aim for high accuracy by combining the results of several calculations.
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Quantum Monte Carlo
Quantum Monte Carlo encompasses a large family of computational methods whose common aim is the study of complex quantum systems.
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Quantum potential
The quantum potential or quantum potentiality is a central concept of the de Broglie–Bohm formulation of quantum mechanics, introduced by David Bohm in 1952.
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Random phase approximation
The random phase approximation (RPA) is an approximation method in condensed matter physics and in nuclear physics.
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Restricted open-shell Hartree–Fock
Restricted open-shell Hartree–Fock (ROHF) is a variant of Hartree–Fock method for open shell molecules.
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Roothaan equations
The Roothaan equations are a representation of the Hartree–Fock equation in a non orthonormal basis set which can be of Gaussian-type or Slater-type.
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Russell M. Pitzer
Russell Mosher Pitzer (born May 10, 1938) is an American theoretical chemist and educator.
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Sadhan Basu
Sadhan Basu FNA, FASc, FRSC (2 January 1922 – 5 October 1992) was an Indian physical chemist, academic and the Palit Professor of Chemistry at the University of Calcutta from 1964 to 1985.
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Scandium(III) hydride
Scandium trihydride is an unstable molecular chemical compound with the chemical formula ScH3.
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SCF
The initials SCF (or scf) may refer to.
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Schrödinger equation
In quantum mechanics, the Schrödinger equation is a mathematical equation that describes the changes over time of a physical system in which quantum effects, such as wave–particle duality, are significant.
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Semi-empirical quantum chemistry method
Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data.
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Semiconductor laser theory
Semiconductor lasers or laser diodes play an important part in our everyday lives by providing cheap and compact-size lasers.
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Shape resonance
A shape resonance is a metastable state in which an electron is trapped due the shape of a potential barrier.
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Size consistency and size extensivity
In quantum chemistry, size consistency and size extensivity are concepts relating to how the behaviour of quantum chemistry calculations changes with size.
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Slater determinant
In quantum mechanics, a Slater determinant is an expression that describes the wave function of a multi-fermionic system that satisfies anti-symmetry requirements, and consequently the Pauli principle, by changing sign upon exchange of two electrons (or other fermions).
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Slater integrals
In mathematics and mathematical physics, Slater integrals are certain integrals of products of three spherical harmonics.
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Slater's rules
In quantum chemistry, Slater's rules provide numerical values for the effective nuclear charge concept.
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Slater–Condon rules
Within computational chemistry, the Slater–Condon rules express integrals of one- and two-body operators over wavefunctions constructed as Slater determinants of orthonormal orbitals in terms of the individual orbitals.
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Solvent models
Within the field of computational chemistry, solvent models are a variety of methods to account for the behavior of solvated condensed phases.
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Spartan (software)
Spartan is a molecular modelling and computational chemistry application from Wavefunction.
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Spin contamination
In computational chemistry, spin contamination is the artificial mixing of different electronic spin-states.
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Sudhanshu Shekhar Jha
Sudhanshu Shekhar Jha (born 25 December 1940) is an Indian condensed matter physicist and a former director of Tata Institute of Fundamental Research.
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Tetraborane
Tetraborane (systematically named arachno-tetraborane(10)) was the first boron hydride compound to be classified by Stock and Messenez in 1912 and was first isolated by Alfred Stock.
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Theoretical chemistry
Theoretical chemistry is a branch of chemistry, which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry, for example, the concept of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, molecule activation etc.
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Thiosulfuric acid
Thiosulfuric acid is a sulfur oxoacid.
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Three-body problem
In physics and classical mechanics, the three-body problem is the problem of taking an initial set of data that specifies the positions, masses, and velocities of three bodies for some particular point in time and then determining the motions of the three bodies, in accordance with Newton's laws of motion and of universal gravitation, which are the laws of classical mechanics.
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Timeline of scientific computing
The following is a timeline of scientific computing, also known as computational science.
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Tjalling Koopmans
Tjalling Charles Koopmans (August 28, 1910 – February 26, 1985) was a Dutch American mathematician and economist.
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Triatomic hydrogen
Triatomic hydrogen or H3 is an unstable triatomic molecule containing only hydrogen.
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Valence bond programs
Valence bond (VB) computer programs for modern valence bond calculations:-.
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Valence bond theory
In chemistry, valence bond (VB) theory is one of two basic theories, along with molecular orbital (MO) theory, that were developed to use the methods of quantum mechanics to explain chemical bonding.
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Variational method (quantum mechanics)
In quantum mechanics, the variational method is one way of finding approximations to the lowest energy eigenstate or ground state, and some excited states.
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Vienna Ab initio Simulation Package
The Vienna Ab initio Simulation Package, better known as VASP, is a package for performing ab initio quantum mechanical molecular dynamics (MD) using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set.
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Vladimir Fock
Vladimir Aleksandrovich Fock (or Fok; Влади́мир Алекса́ндрович Фок) (December 22, 1898 – December 27, 1974) was a Soviet physicist, who did foundational work on quantum mechanics and quantum electrodynamics.
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Walsh diagram
Walsh diagrams, often called angular coordinate diagrams or correlation diagrams, are representations of calculated orbital binding energies of a molecule versus a distortion coordinate (bond angles), used for making quick predictions about the geometries of small molecules.
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Wave function
A wave function in quantum physics is a mathematical description of the quantum state of an isolated quantum system.
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William Lipscomb
William Nunn Lipscomb Jr. (December 9, 1919April 14, 2011) was a Nobel Prize-winning American inorganic and organic chemist working in nuclear magnetic resonance, theoretical chemistry, boron chemistry, and biochemistry.
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X-Pol: the Explicit Polarization Theory
The Explicit Polarization (X-Pol) Theory is both a fragment-based electronic structure method and a quantal force field for macromolecular systems.
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ZINDO
ZINDO is a semi-empirical quantum chemistry method used in computational chemistry.
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Zirconium(II) hydride
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20th century in science
Science advanced dramatically during the 20th century.
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Redirects here:
HF theory, Hartree-Fock, Hartree-Fock Theory, Hartree-Fock approximation, Hartree-Fock energy, Hartree-Fock equation, Hartree-Fock equations, Hartree-Fock method, Hartree-Fock theory, Hartree–Fock, Hartree–Fock equation, Hartree–Fock equations, Hartree–Fock theory, Restricted Hartree-Fock, SCF theory, Self consistent field, Self consistent field method, Self-consistent field, Self-consistent field method.
References
[1] https://en.wikipedia.org/wiki/Hartree–Fock_method
