The local electron affinity for non-minimal basis sets

Tim Clark

    Research output: Contribution to journalArticlepeer-review

    Abstract

    A technique known as intensity filtering is introduced to select valence-like virtual orbitals for calculating the local electron affinity, EA(L). Intensity filtering allows EA(L) to be calculated using semiempirical molecular orbital techniques that include polarisation functions. Without intensity filtering, such techniques yield spurious EA(L) values that are dominated by the polarisation functions. As intensity filtering should also be applicable for ab initio or density functional theory calculations with large basis sets, it also makes EA(L) available for these techniques.
    Original languageEnglish
    Pages (from-to)1231-1238
    Number of pages8
    JournalJournal of Molecular Modeling
    Volume16
    Issue number7
    DOIs
    Publication statusPublished - 2010

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