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
The Electrolyte Genome project: A big data approach in battery materials discovery
Xiaohui Qu,Anubhav Jain,Nav Nidhi Rajput,Lei Cheng,Yong Zhang,Shyue Ping Ong,Miriam Brafman,Edward J. Maginn,Larry A. Curtiss,Kristin A. Persson +9 more
TL;DR: In this paper, the authors present a high-throughput infrastructure for the automated calculation of molecular properties with a focus on battery electrolytes, which handles both practical aspects (input file generation, output file parsing, and information management) as well as more complex problems (structure matching, salt complex generation, and failure recovery).
Journal ArticleDOI
Comparison study of the prediction of raman intensities using electronic structure methods
TL;DR: The Sadlej basis set is an excellent compromise between computational cost and quality of results for the quantitative prediction of vibrational Raman spectra as discussed by the authors, and the quality of basis set used was found to be the most important factor in achieving quantitative results.
Journal ArticleDOI
Dication−Water Interactions: M2+(H2O)n Clusters for Alkaline Earth Metals M = Mg, Ca, Sr, Ba, and Ra
Eric D. Glendening,David Feller +1 more
TL;DR: In this paper, gas-phase structures, binding energies, and enthalpies are reported for small M2+H2On clusters consisting of an alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+, and Ra2+) with one to six water molecules.
Journal ArticleDOI
C(NHC)2: zweibindige Kohlenstoff(0)‐Verbindungen mit N‐heterocyclischen Carbenliganden – theoretische Belege für eine Molekülklasse mit vielversprechenden Eigenschaften
Ralf Tonner,Gernot Frenking +1 more
Journal ArticleDOI
Interplay between non-covalent interactions in complexes and crystals with halogen bonds
TL;DR: In this article, the structure and properties of complexes and crystals with halogen bonding accompanied by different secondary non-covalent interactions are summarized and modern methods and approaches used to provide clear and reproducible estimates of the strength of halogen bonds are analyzed.