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Configuration interaction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination of Slater determinants used for the wave function.
A configuration state function (CSF), is a symmetry-adapted linear combination of Slater determinants. It is constructed to have the same quantum numbers as the wavefunction, , of the system being studied. In the method of configuration interaction, the wavefunction [1] can be expressed as a linear combination of CSFs, that is in the form.
A configuration, also called an instantaneous description (ID), is a finite representation of the machine at a given time. For example, for a finite automata and a given input, the configuration will be the current state and the number of read letters, for a Turing machine it will be the state, the content of the tape and the position of the head.
Hund's rules. In atomic physics and quantum chemistry, Hund's rules refers to a set of rules that German physicist Friedrich Hund formulated around 1925, which are used to determine the term symbol that corresponds to the ground state of a multi-electron atom. The first rule is especially important in chemistry, where it is often referred to ...
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).
The 10 states with j = 9 / 2 come from ℓ = 4 and s parallel to ℓ. Thus they have a positive spin–orbit interaction energy. The 8 states with j = 7 / 2 came from ℓ = 4 and s anti-parallel to ℓ. Thus they have a negative spin–orbit interaction energy. The 6 states with j = 5 / 2 came from ℓ = 2 and s parallel ...
Configuration management (CM) is a management process for establishing and maintaining consistency of a product's performance, functional, and physical attributes with its requirements, design, and operational information throughout its life. [1][2] The CM process is widely used by military engineering organizations to manage changes throughout ...
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. [1] For example, the electron configuration of the neon atom is 1s2 2s2 2p6, meaning that the 1s, 2s, and 2p subshells are occupied by ...