configuration interaction


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configuration interaction

[kən‚fig·yə′rā·shən in·tər′ak·shən]
(physical chemistry)
Interaction between two different possible arrangements of the electrons in an atom (or molecule); the resulting electron distribution, energy levels, and transitions differ from what would occur in the absence of the interaction.
References in periodicals archive ?
The authors also note that several research groups are currently using these methods and theories in conjunction with the Moller-Plesset perturbation theory and the configuration interaction method.
12] raised to the first power combined with a conventional nonorthogonal configuration interaction basis.
step through one-dimensional quantum mechanics in a short review, then explain matrices, representations and electronic structure modeling; methods of approximation and the self-consistent field (SCF) method; Gaussian-Lobe basis sets; a simple molecular orbital (MO) program; geometric optimization and vibrational frequencies by SCF,; configuration interaction and potential curves; perturbation theory; highly accurate methods (coupled cluster calculations, extrapolation to chemical accuracy, and quantum Monte Carlo); modeling the Coulomb hole, density functional theory, calculation of nuclear magnetic resonance shielding or shifts, the representation of electronically excited states; and circular dichroism and optical rotary dispersion.

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