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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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Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules.

TL;DR: Methods to overcome the inability of almost all current density functionals to describe the ubiquitous attractive long-range van der Waals (dispersion) interactions are reviewed, and a very successful correction is described that is based on damped -C(6).R(-6) potentials (DFT-D).
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Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics

TL;DR: In this article, a new hybrid Hartree-Fock-density functional model called the Becke88-Becke95 1-parameter model for kinetics (BB1K) was optimized against a database of three forward barrier heights, three reverse barrier heights and three energies of reaction for the reactions in the BH6 representative barrier height database.
Journal ArticleDOI

Extension of the CHARMM General Force Field to sulfonyl-containing compounds and its utility in biomolecular simulations.

TL;DR: CGenFF now covers sulfonyl group containing moieties allowing for modeling and simulation of sulfonamide‐containing compounds in the context of biomolecular systems including compounds of medicinal interest.
Journal ArticleDOI

Electric Dipole Polarizability of Atoms by the Hartree—Fock Method. I. Theory for Closed‐Shell Systems

TL;DR: In this article, a method for the calculation of dipole polarizabilities of closed-shell atomic systems is presented, which involves the direct calculation of the Hartree-Fock wavefunction of the atom in the presence of the perturbing field.
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