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35 relations: Angular momentum, Ansatz, Atomic orbital, Basis function, Basis set superposition error, Computational chemistry, Density functional theory, Euclidean vector, Fast Fourier transform, Finite difference, Function (mathematics), Gaussian orbital, Hartree–Fock method, Hydrogen-like atom, John Pople, Kato theorem, Linear combination of atomic orbitals, List of quantum chemistry and solid-state physics software, Matrix (mathematics), Molecular orbital, Operator (physics), Periodic boundary conditions, Plane wave, Post-Hartree–Fock, Pseudopotential, Quantum chemistry, S. Francis Boys, Schrödinger equation, Sinc function, Slater-type orbital, STO-nG basis sets, Tensor, Theoretical chemistry, Wave function, Wavelet.
Angular momentum
In physics, angular momentum (rarely, moment of momentum or rotational momentum) is the rotational equivalent of linear momentum.
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Ansatz
In physics and mathematics, an ansatz (meaning: "initial placement of a tool at a work piece", plural ansätze; or ansatzes) is an educated guessIn his book on "The Nature of Mathematical Modelling", Neil Gershenfeld introduces ansatz, with interpretation "a trial answer", to be an important technique for solving differential equations.
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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 function
In mathematics, a basis function is an element of a particular basis for a function space.
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Basis set superposition error
In quantum chemistry, calculations using finite basis sets are susceptible to basis set superposition error (BSSE).
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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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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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Euclidean vector
In mathematics, physics, and engineering, a Euclidean vector (sometimes called a geometric or spatial vector, or—as here—simply a vector) is a geometric object that has magnitude (or length) and direction.
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Fast Fourier transform
A fast Fourier transform (FFT) is an algorithm that samples a signal over a period of time (or space) and divides it into its frequency components.
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Finite difference
A finite difference is a mathematical expression of the form.
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Function (mathematics)
In mathematics, a function was originally the idealization of how a varying quantity depends on another quantity.
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Gaussian orbital
In computational chemistry and molecular physics, Gaussian orbitals (also known as Gaussian type orbitals, GTOs or Gaussians) are functions used as atomic orbitals in the LCAO method for the representation of electron orbitals in molecules and numerous properties that depend on these.
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Hartree–Fock method
In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state.
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Hydrogen-like atom
A hydrogen-like ion is any atomic nucleus which has one electron and thus is isoelectronic with hydrogen.
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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.
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Kato theorem
The Kato theorem, or Kato's cusp condition, is used in computational quantum physics.
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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 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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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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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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Operator (physics)
In physics, an operator is a function over a space of physical states to another space of physical states.
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Periodic boundary conditions
Periodic boundary conditions (PBCs) are a set of boundary conditions which are often chosen for approximating a large (infinite) system by using a small part called a unit cell.
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Plane wave
In the physics of wave propagation, a plane wave (also spelled planewave) is a wave whose wavefronts (surfaces of constant phase) are infinite parallel planes.
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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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Pseudopotential
In physics, a pseudopotential or effective potential is used as an approximation for the simplified description of complex systems.
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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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S. Francis Boys
(Samuel) Francis (Frank) Boys FRS (20 December 1911 – 16 October 1972) was a British theoretical chemist.
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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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Sinc function
In mathematics, physics and engineering, the cardinal sine function or sinc function, denoted by, has two slightly different definitions.
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Slater-type orbital
Slater-type orbitals (STOs) are functions used as atomic orbitals in the linear combination of atomic orbitals molecular orbital method.
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STO-nG basis sets
STO-nG basis sets are minimal basis sets, where n primitive Gaussian orbitals are fitted to a single Slater-type orbital (STO).
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Tensor
In mathematics, tensors are geometric objects that describe linear relations between geometric vectors, scalars, and other tensors.
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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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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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Wavelet
A wavelet is a wave-like oscillation with an amplitude that begins at zero, increases, and then decreases back to zero.
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Redirects here:
Basis sets used in computational chemistry, Polarization function.
References
[1] https://en.wikipedia.org/wiki/Basis_set_(chemistry)
