Full configuration interaction[1] (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.[2]
^Ross, I. G. (1952). "Calculations of the energy levels of acetylene by the method of antisymmetric molecular orbitals, including σ-π interaction". Transactions of the Faraday Society. 48. The Royal Society of Chemistry: 973–991. doi:10.1039/TF9524800973.
^Foresman, James B.; Æleen Frisch (1996). Exploring Chemistry with Electronic Structure Methods (2nd ed.). Pittsburgh, PA: Gaussian Inc. pp. 266, 278–283. ISBN 0-9636769-3-8.
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Configurationinteraction (CI) is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer...
Fullconfigurationinteraction (or full CI) is a linear variational approach which provides numerically exact solutions (within the infinitely flexible...
allows one to estimate the value of the fullconfigurationinteraction energy from a limited configurationinteraction expansion result, although more precisely...
In atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure)...
Quadratic configurationinteraction (QCI) is an extension of configurationinteraction that corrects for size-consistency errors in single and double excitation...
cluster, many-body perturbation theory (to any order), and fullconfigurationinteraction (FCI) are size extensive but not always size consistent. For...
algorithms with determinant-based full CI codes, and additional, more general, unitary group configurationinteraction (CI) codes. This resulted in the...
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atoms with sharply different electronegativities, and is the primary interaction occurring in ionic compounds. It is one of the main types of bonding...
correctly predict the dissociation of molecules. When MOT includes configurationinteraction (MO-CI), this allows the relative contributions of the covalent...
initialized in a state, which has a nonzero overlap with the FullConfigurationInteraction (FCI) target eigenstate of the system. This state | ψ ⟩ {\displaystyle...
longitudinal spin-summed total position-spread (Λ∥) computed at fullconfigurationinteraction level for the H2 diatomic molecule. The Λ∥ in the high repulsive...
In chemistry and physics, the exchange interaction is a quantum mechanical constraint on the states of indistinguishable particles. While sometimes called...
including: configurationinteraction (CI) One of the most important methods for correcting for the missing correlation is the configurationinteraction (CI)...
"Communications: Survival of the fittest: Accelerating convergence in fullconfiguration-interaction quantum Monte Carlo". The Journal of Chemical Physics. 132 (4):...
properties of the elements can be explained on the basis of electronic configuration. Consider the behavior of ionization energies in the periodic table...
consist of two parts: the self-energy of a configuration [s0, s1, ..., sn] of spins, plus the interaction energy of this set and all the other spins in...
configuration language: "I know that the lack of comments makes some people sad, but it shouldn't. Suppose you are using JSON to keep configuration files...
each atom to attain the equivalent of a full valence shell, corresponding to a stable electronic configuration. In organic chemistry, covalent bonding...
antiplatelet drug. This has the following configuration: Z configuration at the C3—C16 double bond, the original S configuration at C7, and, although the stereocentre...
free electron and a positive ion. Ions are also created by chemical interactions, such as the dissolution of a salt in liquids, or by other means, such...
molecular orbitals, though other wave functions such as configurationinteraction, multi-configurational self-consistent field, or Brueckner orbitals can also...
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