Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
Reads0
Chats0
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.read more
Citations
More filters
Journal ArticleDOI
Übergangsstrukturen in pericyclischen Reaktionen von Kohlenwasserstoffen
TL;DR: In this article, a detaillierte analyse der Geometrien, Energien und elektronischen Eigenschaften der Ubergangsstrukturen solcher Reaktionen zu.
Journal ArticleDOI
Damping functions in the effective fragment potential method
TL;DR: In this paper, several damping functions for Coulomb, induction, and dispersion interactions within the framework of the general effective fragment potential (EFP) method were implemented and analyzed.
Journal ArticleDOI
Highly energetic tetraazidoborate anion and boron triazide adducts.
Wolfgang Fraenk,Tassilo Habereder,Anton Hammerl,Thomas M. Klapötke,Burkhard Krumm,Peter Mayer,Heinrich Nöth,Marcus Warchhold +7 more
TL;DR: The first crystal structures of the highly energetic tetraazidoborate anion and boron triazide adducts with quinoline and pyrazine as well as of tetramethylpiperidinium azide have been determined and thorough characterization by spectroscopic methods of these hazardous materials are given.
Journal ArticleDOI
An Accurate and Transferable Intermolecular Diatomic Hydrogen Potential for Condensed Phase Simulation.
TL;DR: An anisotropic many-body H2 potential energy function has been developed for use in heterogeneous systems and validated on dense supercritical hydrogen and demonstrated to reproduce the experimental data with high accuracy.
Journal ArticleDOI
Utilizing high performance computing for chemistry: parallel computational chemistry.
Wibe A. de Jong,Eric J. Bylaska,Niranjan Govind,Curtis L. Janssen,Karol Kowalski,Thomas Müller,Ida M. B. Nielsen,Hubertus J. J. van Dam,Valera Veryazov,Roland Lindh +9 more
TL;DR: This perspective will review the current state of parallel computational chemistry software utilizing high-performance parallel computing platforms and hardware and software trends and their effect on quantum chemistry methodologies, algorithms, and software development.