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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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Quantum-Chemical Calculations of Carbon-Isotope Fractionation in CO2(g), Aqueous Carbonate Species, and Carbonate Minerals

TL;DR: Carbon-isotope fractionation factors for gas, aqueous, and mineral phases are integrated into a single theoretical/computational framework and a new method is introduced on the basis of conservation of Pauling bond strength.
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Water-benzene interactions: an effective fragment potential and correlated quantum chemistry study.

TL;DR: The EFP method accurately predicts structures and binding energies in the water-benzene complexes and the lowest energy conformers of the clusters were found using a Monte Carlo technique.
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Ab initio based force field and molecular dynamics simulations of crystalline TATB.

TL;DR: An all-atom force field for 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is presented and the calculated volume-temperature expansion is almost one dimensional along the c crystallographic axis, whereas under compression, all three unit cell axes participate, albeit unequally.
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Stacking in RNA: NMR of Four Tetramers Benchmark Molecular Dynamics

TL;DR: Results from an extensive set of MD simulations suggest that recent force field parametrizations improve predictions, but further improvements are necessary to provide reasonable agreement with NMR.
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