Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
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
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Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters.
TL;DR: It is found that M06-L and M06 give the most accurate binding energies using very extended basis sets such as aug-cc-pV5Z, whereas B3LYP/6-311++G(2d,2p) gives more accurate energies for the ion hydration reactions.
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Molecular Applications of Coupled Cluster and Many-Body Perturbation Methods
TL;DR: A series of molecular applications of many-body perturbation theory (MBPT) and the coupled-cluster doubles (CCD) model are described in this paper, including correlation energies, including contributions from single, double, and quadruple excitations diagrams in fourth-and higher-order; dissociation energies; potential energy surfaces; and molecular polarizabilities and hyperpolarizabilities.
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Divalent Carbon(0) Chemistry, Part 1: Parent Compounds
Ralf Tonner,Gernot Frenking +1 more
TL;DR: The results show that the bonding situations in L(2)C compounds 1-8 can be interpreted in terms of donor-acceptor interactions between closed-shell ligands L and a carbon atom which has two lone-pair orbitals L-->C<--L, and particularly for the carbodiphosphoranes 1-3, which are classified as divalent carbon(0) compounds.
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Enhanced Efficiency of Organic Dye-Sensitized Solar Cells: Triphenylamine Derivatives
TL;DR: In this article, a general TDDFT procedure has been set up that accurately evaluates the UV/vis absorption spectra of a series of new conjugated metal-free organic dyes based on the triphenylamine (TPA) moiety, which have recently been developed for dye-sensitized solar cells.
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Force Field for Peptides and Proteins based on the Classical Drude Oscillator.
TL;DR: This 1st generation polarizable model, termed Drude-2013, is anticipated to yield a molecular picture of peptide and protein structure and function that will be of increased physical validity and internal consistency in a computationally accessible fashion.