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15 relations: Configuration state function, Coupled cluster, Davidson correction, Eigendecomposition of a matrix, Electronic correlation, Excited state, Full configuration interaction, List of quantum chemistry and solid-state physics software, Multi-configurational self-consistent field, Multireference configuration interaction, Quadratic configuration interaction, Quantum chemistry, Schrödinger equation, Size consistency and size extensivity, Slater determinant.
Configuration state function
In quantum chemistry, a configuration state function (CSF), is a symmetry-adapted linear combination of Slater determinants.
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Coupled cluster
Coupled cluster (CC) is a numerical technique used for describing many-body systems.
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Davidson correction
The Davidson correction is an energy correction often applied in calculations using the method of truncated configuration interaction, which is one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry.
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Eigendecomposition of a matrix
In linear algebra, eigendecomposition or sometimes spectral decomposition is the factorization of a matrix into a canonical form, whereby the matrix is represented in terms of its eigenvalues and eigenvectors.
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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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Excited state
In quantum mechanics, an excited state of a system (such as an atom, molecule or nucleus) is any quantum state of the system that has a higher energy than the ground state (that is, more energy than the absolute minimum).
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Full configuration interaction
Full configuration interaction (or full CI) is a linear variational approach which provides numerically exact solutions (within the infinitely flexible complete basis set) to the electronic time-independent, non-relativistic Schrödinger equation.
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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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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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Multireference configuration interaction
In quantum chemistry, the multireference configuration interaction (MRCI) method consists of a configuration interaction expansion of the eigenstates of the electronic molecular Hamiltonian in a set of Slater determinants which correspond to excitations of the ground state electronic configuration but also of some excited states.
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Quadratic configuration interaction
Quadratic configuration interaction (QCI) is an extension of configuration interaction that corrects for size-consistency errors in single and double excitation CI methods (CISD).
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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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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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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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