Natural atomic orbital based energy density analysis: Implementation and applications

Takeshi Baba, Mari Takeuchi, Hiromi Nakai

    Research output: Contribution to journalArticle

    23 Citations (Scopus)

    Abstract

    We present an improvement of energy density analysis (EDA), which partitions the total energy obtained by Hartree-Fock and/or density functional theory calculations, with the use of the natural atomic orbital (NAO) [A.E. Reed et al., J. Chem. Phys. 83 (1985) 735] and Löwdin's symmetric-orthogonal orbital (LSO). The present NAO- and LSO-EDA schemes are applied to analyses of CO2 and Li9 + with various basis sets. Numerical results confirm that NAO-EDA exhibits less basis-set dependence, while the conventional results are very sensitive to the adopted basis sets.

    Original languageEnglish
    Pages (from-to)193-198
    Number of pages6
    JournalChemical Physics Letters
    Volume424
    Issue number1-3
    DOIs
    Publication statusPublished - 2006 Jun 12

    Fingerprint

    Density functional theory
    flux density
    orbitals
    partitions
    density functional theory
    energy

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics
    • Surfaces and Interfaces
    • Condensed Matter Physics

    Cite this

    Natural atomic orbital based energy density analysis : Implementation and applications. / Baba, Takeshi; Takeuchi, Mari; Nakai, Hiromi.

    In: Chemical Physics Letters, Vol. 424, No. 1-3, 12.06.2006, p. 193-198.

    Research output: Contribution to journalArticle

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