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Simplified antisymmetrized product of geminals wave function for extended systems. II. Localized geminals

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JournalJournal of Chemical Physics
DatePublished - 1 Jan 1990
Issue number5
Volume92
Number of pages7
Pages (from-to)3027-3033
Original languageEnglish

Abstract

The suitability of a simple antisymmetrized product of localized geminals (APLG) wave function for the description of ground-state correlation effects for extended systems is studied on the example of cyclic polyenes (annulenes) with 4ν + 2 carbon atoms (ν = 1,2, ...) within the π-electronic approximation. It is demonstrated that the suggested APLG approach accounts for a significant part of the ground-state correlation energy irrespective of the size of the investigated system, but strongly favors bond-alternating structures.

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