๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Generalized Energy-Based Fragmentation Approach for Computing the Ground-State Energies and Properties of Large Molecules

โœ Scribed by Li, Wei; Li, Shuhua; Jiang, Yuansheng


Book ID
124053404
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
99 KB
Volume
111
Category
Article
ISSN
1089-5639

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๐Ÿ“œ SIMILAR VOLUMES


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โœ J.M. Cullen ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 743 KB

The quantum mechanical energy is examined in which groups of one, two, three, and four localized electron pairs found within a molecule are separately computed. From these results, the interaction energies of the electron pairs taken one, two, three, and four at a time form the terms of a convergent

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โœ A.A. ล urkus ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 560 KB

The properties of the long-range part of the previously suggested generalized potential energy function and Coulomb-subtracted generalized potential energy function have been investigated. It is demonstrated that these empirical functions can correctly reproduce the long-range part of the diatomic p

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โœ J. ฤŒรญแบ‘ek; F. Vinette ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 490 KB

The optimized inner projection (OIP) technique, which is equivalent to the method of intermediate Hamiltonians (MIH), is applied to the PPP and Hubbard models of the benzene molecule. Both these methods are applicable since the electrostatic part of the PPP and Hubbard Hamiltonians is positive defin