Modeling localized electron pair correlation energies
- 1 October 1995
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 103 (13) , 5662-5673
- https://doi.org/10.1063/1.470548
Abstract
Localized pair correlation energies of closed shell organic molecules have been modeled by a backpropagation neural network approach. The contributions of Boys localized pairs to the total correlation energy are predicted using geometrical and simple electronic information of the participating orbitals at the ab initio Hartree–Fock level. We have concentrated on modeling the numerous distant (dispersionlike) orbital interactions. Localized pair correlation energies have been calculated at the Mo/ller–Plesset second order level using the 6-31G(d,p) basis for 65 organic molecules, containing 9458 pair energies. A neural network was trained to reproduce these pair energies from readily accessible properties of the localized orbitals. The correlation energies calculated by the net-based formula compare well with conventional MP2 results for 10 test molecules.Keywords
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