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Note on an Approximation Treatment for Many-Electron Systems

Chr. Møller, +1 more
- 01 Oct 1934 - 
- Vol. 46, Iss: 7, pp 618-622
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TLDR
In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.
Abstract
A perturbation theory is developed for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation. It is shown by this development that the first order correction for the energy and the charge density of the system is zero. The expression for the second-order correction for the energy greatly simplifies because of the special property of the zero-order solution. It is pointed out that the development of the higher approximation involves only calculations based on a definite one-body problem.

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Assessment of Density Functionals for π Systems: Energy Differences between Cumulenes and Poly-ynes; Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes; and Proton Affinities of Conjugated Shiff Bases

TL;DR: This work shows that the recent M05 density functional predicts the correct ordering of allene and propyne and gives a mean unsigned error (MUE) of only 1.8 kcal/mol, and concludes that significant progress is being made in improving the performance of DFT across a wide range of problem types.
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Different forms of the zeroth-order Hamiltonian in second-order perturbation theory with a complete active space self-consistent field reference function

TL;DR: In this paper, a new one-particle zeroth-order Hamiltonian is proposed for perturbation theory with a complete active space self-consistent field (CASSCF) reference function.
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Perturbative corrections to the equation-of-motion spin–flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals

TL;DR: In this article, perturbative corrections to a spin-flip self-consistent field (SF-SCF) wave function are presented, and the results demonstrate that the second-order approximation to the more theoretically complete spin-orbital coupled-cluster model (truncated at double substitutions).
Journal ArticleDOI

Electron Correlation Effects in Molecules

TL;DR: There has been dramatic progress in the development of electron correlation techniques for the accurate treatment of the structures and energies of molecules as mentioned in this paper, and the range of applicability as well as the limitations of the methods with a few selected examples.
Journal ArticleDOI

Evidence of Conformational Equilibrium of 1-Ethyl-3-methylimidazolium in Its Ionic Liquid Salts: Raman Spectroscopic Study and Quantum Chemical Calculations

TL;DR: The enthalpy for conformational change from nonplanar to planar EMI+ experimentally obtained by analyzing band intensities of the conformers at varying temperatures is practically the same as that evaluated by theoretical calculations.
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