Impact of electron-electron cusp on configuration interaction energies

David Prendergast, M. Nolan, Claudia Filippi, Stephen Fahy, J. C. Greer

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

The effect of the electron cusp on the convergence of the energy for configuration interaction (CI) wave functions was directly explored. For this purpose, a fictitious electron-electron interaction that does not diverge at electron coalescences and has smooth many-body eigenfunctions was introduced. The observations indicate that the electron cusp is not a limiting factor in calculating correlation effects with configuration interaction methods at the mHartree level of accuracy.

Original languageEnglish
Pages (from-to)1626-1634
Number of pages9
JournalJournal of Chemical Physics
Volume115
Issue number4
DOIs
Publication statusPublished - 22 Jul 2001

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