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An accurate local exchange potential for atomic one- and two-electron excited states

✍ Scribed by K.D. Sen

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 200 KB
Volume: 188
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)80857-8

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✦ Synopsis

An orbital-generated local exchange potential, obtained as the work done in moving an electron in the electric field of its Fermi hole, is found to give Hartree-Fock quality results for the one-and two-electron excited states of Na and Be, respectively. The calculated total energies are found to provide upper bounds to the Hartree-Fock energies.

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## Abstract Localized bonding schemes and their weights have been obtained for the π‐electron system of nitrone by expanding complete active space self‐consistent field wave functions into a set of Slater determinants composed of orthogonal natural atomic orbitals (NAOs) of Weinhold and Landis (Val