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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Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: Overall, MPWB1K is the best of all the tested DFT methods, with a relative error of only 11%, and MPW1K, PBE1PBE, and B98 are the bestOf the testedDFT methods that do not contain kinetic energy density.
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PRIRODA-04: a quantum-chemical program suite. New possibilities in the study of molecular systems with the application of parallel computing
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DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).
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Møller–Plesset theory for atomic ground state energies
J. S. Binkley,John A. Pople +1 more
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CO2 Capture and Separations Using MOFs: Computational and Experimental Studies
TL;DR: This Review focuses on research oriented toward elucidation of the various aspects that determine adsorption of CO2 in metal-organic frameworks and its separation from gas mixtures found in industrial processes.